data_001 # _chem_comp.id 001 _chem_comp.name ;1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIPERIDINE-2-CARBOXYLIC ACID 4-PHENYL-1-(3-PYRIDIN-3-YL-PROPYL)-BUTYL ESTER ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C35 H42 N2 O6 F2' _chem_comp.pdbx_synonyms FKB-001 _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 624.723 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 001 C01 . C 0 ? ? ? 1 1 001 C02 . C 0 ? ? ? 1 2 001 C03 . C 0 ? ? ? 1 3 001 C04 . C 0 ? ? ? 1 4 001 C05 . C 0 ? ? ? 1 5 001 C06 . C 0 ? ? ? 1 6 001 O03 . O 0 ? ? ? 1 7 001 C07 . C 0 ? ? ? 1 8 001 O04 . O 0 ? ? ? 1 9 001 C08 . C 0 ? ? ? 1 10 001 O05 . O 0 ? ? ? 1 11 001 C09 . C 0 ? ? ? 1 12 001 C10 . C 0 ? ? ? 1 13 001 F10 . F 0 ? ? ? 1 14 001 F11 . F 0 ? ? ? 1 15 001 C11 . C 0 ? ? ? 1 16 001 O11 . O 0 ? ? ? 1 17 001 N12 . N 0 ? ? ? 1 18 001 C12 . C 0 ? ? ? 1 19 001 C13 . C 0 ? ? ? 1 20 001 C14 . C 0 ? ? ? 1 21 001 C15 . C 0 ? ? ? 1 22 001 C16 . C 0 ? ? ? 1 23 001 C17 . C 0 ? ? ? 1 24 001 O17 . O 0 ? ? ? 1 25 001 O18 . O 0 ? ? ? 1 26 001 C18 . C 0 ? ? ? 1 27 001 C19 . C 0 ? ? ? 1 28 001 C20 . C 0 ? ? ? 1 29 001 C21 . C 0 ? ? ? 1 30 001 C22 . C 0 ? ? ? 1 31 001 C23 . C 0 ? ? ? 1 32 001 N23 . N 0 ? ? ? 1 33 001 C24 . C 0 ? ? ? 1 34 001 C25 . C 0 ? ? ? 1 35 001 C26 . C 0 ? ? ? 1 36 001 C27 . C 0 ? ? ? 1 37 001 C28 . C 0 ? ? ? 1 38 001 C29 . C 0 ? ? ? 1 39 001 C30 . C 0 ? ? ? 1 40 001 C31 . C 0 ? ? ? 1 41 001 C32 . C 0 ? ? ? 1 42 001 C33 . C 0 ? ? ? 1 43 001 C34 . C 0 ? ? ? 1 44 001 C35 . C 0 ? ? ? 1 45 001 1H35 . H 0 ? ? ? 0 46 001 1H34 . H 0 ? ? ? 0 47 001 1H33 . H 0 ? ? ? 0 48 001 1H32 . H 0 ? ? ? 0 49 001 1H31 . H 0 ? ? ? 0 50 001 1H29 . H 0 ? ? ? 0 51 001 2H29 . H 0 ? ? ? 0 52 001 1H28 . H 0 ? ? ? 0 53 001 2H28 . H 0 ? ? ? 0 54 001 1H27 . H 0 ? ? ? 0 55 001 2H27 . H 0 ? ? ? 0 56 001 1H18 . H 0 ? ? ? 0 57 001 1H19 . H 0 ? ? ? 0 58 001 2H19 . H 0 ? ? ? 0 59 001 1H20 . H 0 ? ? ? 0 60 001 2H20 . H 0 ? ? ? 0 61 001 1H21 . H 0 ? ? ? 0 62 001 2H21 . H 0 ? ? ? 0 63 001 1H23 . H 0 ? ? ? 0 64 001 1H24 . H 0 ? ? ? 0 65 001 1H25 . H 0 ? ? ? 0 66 001 1H26 . H 0 ? ? ? 0 67 001 1H15 . H 0 ? ? ? 0 68 001 2H15 . H 0 ? ? ? 0 69 001 1H14 . H 0 ? ? ? 0 70 001 2H14 . H 0 ? ? ? 0 71 001 1H13 . H 0 ? ? ? 0 72 001 2H13 . H 0 ? ? ? 0 73 001 1H12 . H 0 ? ? ? 0 74 001 2H12 . H 0 ? ? ? 0 75 001 1H06 . H 0 ? ? ? 0 76 001 1H02 . H 0 ? ? ? 0 77 001 1H09 . H 0 ? ? ? 0 78 001 2H09 . H 0 ? ? ? 0 79 001 3H09 . H 0 ? ? ? 0 80 001 1H08 . H 0 ? ? ? 0 81 001 2H08 . H 0 ? ? ? 0 82 001 3H08 . H 0 ? ? ? 0 83 001 1H07 . H 0 ? ? ? 0 84 001 2H07 . H 0 ? ? ? 0 85 001 3H07 . H 0 ? ? ? 0 86 001 1H16 . H 0 ? ? ? 0 87 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 001 C01 C02 DOUB 1 001 C01 C06 SING 2 001 C01 C10 SING 3 001 C02 C03 SING 4 001 C02 1H02 SING 5 001 C03 C04 DOUB 6 001 C03 O03 SING 7 001 C04 C05 SING 8 001 C04 O04 SING 9 001 C05 C06 DOUB 10 001 C05 O05 SING 11 001 C06 1H06 SING 12 001 O03 C07 SING 13 001 C07 1H07 SING 14 001 C07 2H07 SING 15 001 C07 3H07 SING 16 001 O04 C08 SING 17 001 C08 1H08 SING 18 001 C08 2H08 SING 19 001 C08 3H08 SING 20 001 O05 C09 SING 21 001 C09 1H09 SING 22 001 C09 2H09 SING 23 001 C09 3H09 SING 24 001 C10 F10 SING 25 001 C10 F11 SING 26 001 C10 C11 SING 27 001 C11 O11 DOUB 28 001 C11 N12 SING 29 001 N12 C12 SING 30 001 N12 C16 SING 31 001 C12 C13 SING 32 001 C12 1H12 SING 33 001 C12 2H12 SING 34 001 C13 C14 SING 35 001 C13 1H13 SING 36 001 C13 2H13 SING 37 001 C14 C15 SING 38 001 C14 1H14 SING 39 001 C14 2H14 SING 40 001 C15 C16 SING 41 001 C15 1H15 SING 42 001 C15 2H15 SING 43 001 C16 C17 SING 44 001 C16 1H16 SING 45 001 C17 O17 DOUB 46 001 C17 O18 SING 47 001 O18 C18 SING 48 001 C18 C19 SING 49 001 C18 C27 SING 50 001 C18 1H18 SING 51 001 C19 C20 SING 52 001 C19 1H19 SING 53 001 C19 2H19 SING 54 001 C20 C21 SING 55 001 C20 1H20 SING 56 001 C20 2H20 SING 57 001 C21 C22 SING 58 001 C21 1H21 SING 59 001 C21 2H21 SING 60 001 C22 C23 DOUB 61 001 C22 C26 SING 62 001 C23 N23 SING 63 001 C23 1H23 SING 64 001 N23 C24 DOUB 65 001 C24 C25 SING 66 001 C24 1H24 SING 67 001 C25 C26 DOUB 68 001 C25 1H25 SING 69 001 C26 1H26 SING 70 001 C27 C28 SING 71 001 C27 1H27 SING 72 001 C27 2H27 SING 73 001 C28 C29 SING 74 001 C28 1H28 SING 75 001 C28 2H28 SING 76 001 C29 C30 SING 77 001 C29 1H29 SING 78 001 C29 2H29 SING 79 001 C30 C31 DOUB 80 001 C30 C35 SING 81 001 C31 C32 SING 82 001 C31 1H31 SING 83 001 C32 C33 DOUB 84 001 C32 1H32 SING 85 001 C33 C34 SING 86 001 C33 1H33 SING 87 001 C34 C35 DOUB 88 001 C34 1H34 SING 89 001 C35 1H35 SING 90 # data_002 # _chem_comp.id 002 _chem_comp.name N-[(2R)-2-BENZYL-4-(HYDROXYAMINO)-4-OXOBUTANOYL]-L-ISOLEUCYL-L-LEUCINE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C23 H35 N3 O6' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 449.546 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 002 C1 . C 0 46.822 28.736 39.606 1 1 002 C2 . C 0 47.362 28.034 38.343 1 2 002 C3 . C 0 47.592 29.054 37.227 1 3 002 C4 . C 0 48.413 28.490 36.077 1 4 002 C5 . C 0 47.164 31.038 40.170 1 5 002 C6 . C 0 46.616 27.699 40.714 1 6 002 C7 . C 0 45.033 26.134 41.646 1 7 002 C8 . C 0 44.110 26.453 42.830 1 8 002 C9 . C 0 49.255 34.145 39.314 1 9 002 C10 . C 0 48.267 33.014 39.174 1 10 002 C11 . C 0 44.371 25.081 40.768 1 11 002 C12 . C 0 46.362 26.955 37.909 1 12 002 N3 . N 0 47.721 29.826 39.993 1 13 002 O6 . O 0 47.572 27.258 41.353 1 14 002 O1 . O 0 44.776 23.902 40.843 1 15 002 O2 . O 0 49.764 36.278 39.767 1 16 002 C13 . C 0 44.829 27.070 44.037 1 17 002 C20 . C 0 46.070 26.260 44.416 1 18 002 C21 . C 0 43.884 27.145 45.240 1 19 002 N1 . N 0 48.758 35.374 39.517 1 20 002 O3 . O 0 50.462 33.928 39.241 1 21 002 C22 . C 0 48.164 32.160 40.439 1 22 002 C23 . C 0 47.734 32.989 41.662 1 23 002 O4 . O 0 45.963 31.279 40.109 1 24 002 N2 . N 0 45.328 27.357 40.908 1 25 002 O5 . O 0 43.450 25.442 40.002 1 26 002 C14 . C 0 47.872 32.180 42.937 1 27 002 C15 . C 0 49.078 32.236 43.691 1 28 002 C16 . C 0 49.197 31.509 44.911 1 29 002 C17 . C 0 48.108 30.717 45.376 1 30 002 C18 . C 0 46.912 30.633 44.610 1 31 002 C19 . C 0 46.792 31.365 43.390 1 32 002 1H4 . H 0 ? ? ? 0 33 002 2H4 . H 0 ? ? ? 0 34 002 3H4 . H 0 ? ? ? 0 35 002 1H3 . H 0 ? ? ? 0 36 002 2H3 . H 0 ? ? ? 0 37 002 H2 . H 0 ? ? ? 1 38 002 1H12 . H 0 ? ? ? 0 39 002 2H12 . H 0 ? ? ? 0 40 002 3H12 . H 0 ? ? ? 0 41 002 H1 . H 0 ? ? ? 1 42 002 HN3 . H 0 ? ? ? 1 43 002 H22 . H 0 ? ? ? 1 44 002 1H10 . H 0 ? ? ? 0 45 002 2H10 . H 0 ? ? ? 0 46 002 HN1 . H 0 ? ? ? 1 47 002 HO2 . H 0 ? ? ? 1 48 002 1H23 . H 0 ? ? ? 0 49 002 2H23 . H 0 ? ? ? 0 50 002 H19 . H 0 ? ? ? 1 51 002 H18 . H 0 ? ? ? 1 52 002 H17 . H 0 ? ? ? 1 53 002 H16 . H 0 ? ? ? 1 54 002 H15 . H 0 ? ? ? 1 55 002 HN2 . H 0 ? ? ? 1 56 002 H7 . H 0 ? ? ? 1 57 002 1H8 . H 0 ? ? ? 0 58 002 2H8 . H 0 ? ? ? 0 59 002 H13 . H 0 ? ? ? 1 60 002 1H20 . H 0 ? ? ? 0 61 002 2H20 . H 0 ? ? ? 0 62 002 3H20 . H 0 ? ? ? 0 63 002 1H21 . H 0 ? ? ? 0 64 002 2H21 . H 0 ? ? ? 0 65 002 3H21 . H 0 ? ? ? 0 66 002 HO5 . H 0 ? ? ? 1 67 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 002 C1 C2 SING 1 002 C1 N3 SING 2 002 C1 C6 SING 3 002 C1 H1 SING 4 002 C2 C3 SING 5 002 C2 C12 SING 6 002 C2 H2 SING 7 002 C3 C4 SING 8 002 C3 1H3 SING 9 002 C3 2H3 SING 10 002 C4 1H4 SING 11 002 C4 2H4 SING 12 002 C4 3H4 SING 13 002 C5 N3 SING 14 002 C5 O4 DOUB 15 002 C5 C22 SING 16 002 C6 O6 DOUB 17 002 C6 N2 SING 18 002 C7 N2 SING 19 002 C7 C8 SING 20 002 C7 C11 SING 21 002 C7 H7 SING 22 002 C8 C13 SING 23 002 C8 1H8 SING 24 002 C8 2H8 SING 25 002 C9 C10 SING 26 002 C9 O3 DOUB 27 002 C9 N1 SING 28 002 C10 C22 SING 29 002 C10 1H10 SING 30 002 C10 2H10 SING 31 002 C11 O1 DOUB 32 002 C11 O5 SING 33 002 C12 1H12 SING 34 002 C12 2H12 SING 35 002 C12 3H12 SING 36 002 N3 HN3 SING 37 002 O2 N1 SING 38 002 O2 HO2 SING 39 002 C13 C20 SING 40 002 C13 C21 SING 41 002 C13 H13 SING 42 002 C20 1H20 SING 43 002 C20 2H20 SING 44 002 C20 3H20 SING 45 002 C21 1H21 SING 46 002 C21 2H21 SING 47 002 C21 3H21 SING 48 002 N1 HN1 SING 49 002 C22 C23 SING 50 002 C22 H22 SING 51 002 C23 C14 SING 52 002 C23 1H23 SING 53 002 C23 2H23 SING 54 002 N2 HN2 SING 55 002 O5 HO5 SING 56 002 C14 C19 SING 57 002 C14 C15 DOUB 58 002 C15 C16 SING 59 002 C15 H15 SING 60 002 C16 C17 DOUB 61 002 C16 H16 SING 62 002 C17 C18 SING 63 002 C17 H17 SING 64 002 C18 C19 DOUB 65 002 C18 H18 SING 66 002 C19 H19 SING 67 # data_003 # _chem_comp.id 003 _chem_comp.name ;5-METHYL-7-(2-METHYLPROPYL)-2-(NAPHTHALEN-1-YLMETHYL)-3-PYRIDIN-4-YL-2H-PYRAZOLO[3,4-D]PYRIMIDINE-4,6(5H,7H)-DIONE ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C26 H25 N5 O2' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 439.516 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 003 C2 . C 0 15.229 56.504 36.336 1 1 003 O11 . O 0 15.872 55.553 35.883 1 2 003 N3 . N 0 15.347 56.832 37.68 1 3 003 C7 . C 0 16.244 56.066 38.574 1 4 003 C8 . C 0 17.632 56.714 38.844 1 5 003 C10 . C 0 18.576 56.443 37.657 1 6 003 C9 . C 0 18.283 56.135 40.116 1 7 003 C4 . C 0 14.636 57.891 38.181 1 8 003 N16 . N 0 14.628 58.344 39.361 1 9 003 N15 . N 0 13.787 59.404 39.418 1 10 003 C23 . C 0 13.574 60.201 40.652 1 11 003 C24 . C 0 14.177 61.615 40.365 1 12 003 C29 . C 0 15.574 61.787 40.02 1 13 003 C30 . C 0 16.491 60.678 39.95 1 14 003 C31 . C 0 17.854 60.879 39.603 1 15 003 C32 . C 0 18.324 62.192 39.315 1 16 003 C33 . C 0 17.437 63.304 39.377 1 17 003 C28 . C 0 16.071 63.112 39.727 1 18 003 C27 . C 0 15.198 64.232 39.783 1 19 003 C26 . C 0 13.829 64.056 40.129 1 20 003 C25 . C 0 13.322 62.761 40.417 1 21 003 C14 . C 0 13.224 59.615 38.219 1 22 003 C17 . C 0 12.214 60.722 37.88 1 23 003 C22 . C 0 10.902 60.683 38.443 1 24 003 C21 . C 0 9.981 61.718 38.139 1 25 003 N20 . N 0 10.356 62.748 37.31 1 26 003 C19 . C 0 11.609 62.812 36.753 1 27 003 C18 . C 0 12.564 61.805 37.024 1 28 003 C5 . C 0 13.722 58.699 37.372 1 29 003 C6 . C 0 13.62 58.311 35.947 1 30 003 O13 . O 0 12.881 58.941 35.211 1 31 003 N1 . N 0 14.371 57.239 35.521 1 32 003 C12 . C 0 14.267 56.869 34.104 1 33 003 1H7C . H 0 16.376 55.029 38.186 0 34 003 2H7C . H 0 15.729 55.851 39.539 0 35 003 H8 . H 0 17.471 57.809 38.979 1 36 003 1H10 . H 0 18.138 56.779 36.688 0 37 003 2H10 . H 0 18.659 55.355 37.428 0 38 003 3H10 . H 0 19.571 56.908 37.851 0 39 003 1H9C . H 0 18.352 55.023 40.07 0 40 003 2H9C . H 0 17.609 56.228 40.999 0 41 003 3H9C . H 0 19.278 56.599 40.31 0 42 003 1H23 . H 0 13.988 59.719 41.569 0 43 003 2H23 . H 0 12.51 60.231 40.983 0 44 003 H25 . H 0 12.258 62.645 40.683 1 45 003 H30 . H 0 16.142 59.654 40.167 1 46 003 H31 . H 0 18.544 60.02 39.557 1 47 003 H32 . H 0 19.381 62.349 39.042 1 48 003 H33 . H 0 17.809 64.318 39.153 1 49 003 H27 . H 0 15.584 65.24 39.557 1 50 003 H26 . H 0 13.156 64.929 40.174 1 51 003 H22 . H 0 10.601 59.857 39.11 1 52 003 H18 . H 0 13.569 61.863 36.573 1 53 003 H21 . H 0 8.959 61.722 38.553 1 54 003 H19 . H 0 11.846 63.664 36.094 1 55 003 1H12 . H 0 14.002 55.789 34.029 0 56 003 2H12 . H 0 15.287 56.871 33.653 0 57 003 3H12 . H 0 13.58 57.457 33.452 0 58 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 003 C2 O11 DOUB 1 003 C2 N3 SING 2 003 C2 N1 SING 3 003 N3 C7 SING 4 003 N3 C4 SING 5 003 C7 C8 SING 6 003 C7 1H7C SING 7 003 C7 2H7C SING 8 003 C8 C10 SING 9 003 C8 C9 SING 10 003 C8 H8 SING 11 003 C10 1H10 SING 12 003 C10 2H10 SING 13 003 C10 3H10 SING 14 003 C9 1H9C SING 15 003 C9 2H9C SING 16 003 C9 3H9C SING 17 003 C4 N16 DOUB 18 003 C4 C5 SING 19 003 N16 N15 SING 20 003 N15 C23 SING 21 003 N15 C14 SING 22 003 C23 C24 SING 23 003 C23 1H23 SING 24 003 C23 2H23 SING 25 003 C24 C29 SING 26 003 C24 C25 DOUB 27 003 C29 C30 SING 28 003 C29 C28 DOUB 29 003 C30 C31 DOUB 30 003 C30 H30 SING 31 003 C31 C32 SING 32 003 C31 H31 SING 33 003 C32 C33 DOUB 34 003 C32 H32 SING 35 003 C33 C28 SING 36 003 C33 H33 SING 37 003 C28 C27 SING 38 003 C27 C26 DOUB 39 003 C27 H27 SING 40 003 C26 C25 SING 41 003 C26 H26 SING 42 003 C25 H25 SING 43 003 C14 C17 SING 44 003 C14 C5 DOUB 45 003 C17 C22 SING 46 003 C17 C18 DOUB 47 003 C22 C21 DOUB 48 003 C22 H22 SING 49 003 C21 N20 SING 50 003 C21 H21 SING 51 003 N20 C19 DOUB 52 003 C19 C18 SING 53 003 C19 H19 SING 54 003 C18 H18 SING 55 003 C5 C6 SING 56 003 C6 O13 DOUB 57 003 C6 N1 SING 58 003 N1 C12 SING 59 003 C12 1H12 SING 60 003 C12 2H12 SING 61 003 C12 3H12 SING 62 # data_007 # _chem_comp.id 007 _chem_comp.name 1-METHYLAMINE-1-BENZYL-CYCLOPENTANE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C12 H17 N1' _chem_comp.pdbx_synonyms 1-(1-PHENYLCYCLOPENTYL)METHANAMINE _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 175.273 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 007 C1 . C 0 -5.99 21.236 4.037 1 1 007 C2 . C 0 -6.032 22.76 4.034 1 2 007 C3 . C 0 -7.293 20.728 4.694 1 3 007 C4 . C 0 -7.493 23.163 4.187 1 4 007 C5 . C 0 -8.291 21.874 4.411 1 5 007 C6 . C 0 -7.835 19.37 4.077 1 6 007 C7 . C 0 -6.92 18.41 3.538 1 7 007 C8 . C 0 -9.229 19.052 4.035 1 8 007 C9 . C 0 -7.384 17.2 2.989 1 9 007 C10 . C 0 -9.688 17.837 3.481 1 10 007 C11 . C 0 -8.768 16.915 2.96 1 11 007 C12 . C 0 -7.028 20.571 6.227 1 12 007 N13 . N 0 -7.099 19.189 6.734 1 13 007 1H1C . H 0 -5.073 20.83 4.524 0 14 007 2H1C . H 0 -5.821 20.806 3.022 0 15 007 1H2C . H 0 -5.544 23.211 3.138 0 16 007 2H2C . H 0 -5.367 23.219 4.803 0 17 007 1H4C . H 0 -7.872 23.77 3.332 0 18 007 2H4C . H 0 -7.656 23.924 4.985 0 19 007 1H5C . H 0 -9.061 21.979 5.21 0 20 007 2H5C . H 0 -8.981 21.644 3.566 0 21 007 1H12 . H 0 -7.717 21.229 6.806 0 22 007 2H12 . H 0 -6.048 21.03 6.497 0 23 007 H7 . H 0 -5.838 18.621 3.553 1 24 007 H8 . H 0 -9.96 19.77 4.444 1 25 007 H9 . H 0 -6.665 16.471 2.58 1 26 007 H10 . H 0 -10.768 17.613 3.458 1 27 007 H11 . H 0 -9.125 15.966 2.527 1 28 007 1H13 . H 0 -8.099 19.037 6.864 0 29 007 2H13 . H 0 -6.715 19.264 7.676 0 30 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 007 C1 C2 SING 1 007 C1 C3 SING 2 007 C1 1H1C SING 3 007 C1 2H1C SING 4 007 C2 C4 SING 5 007 C2 1H2C SING 6 007 C2 2H2C SING 7 007 C3 C5 SING 8 007 C3 C6 SING 9 007 C3 C12 SING 10 007 C4 C5 SING 11 007 C4 1H4C SING 12 007 C4 2H4C SING 13 007 C5 1H5C SING 14 007 C5 2H5C SING 15 007 C6 C7 AROM 16 007 C6 C8 AROM 17 007 C7 C9 AROM 18 007 C7 H7 SING 19 007 C8 C10 AROM 20 007 C8 H8 SING 21 007 C9 C11 AROM 22 007 C9 H9 SING 23 007 C10 C11 AROM 24 007 C10 H10 SING 25 007 C11 H11 SING 26 007 C12 N13 SING 27 007 C12 1H12 SING 28 007 C12 2H12 SING 29 007 N13 1H13 SING 30 007 N13 2H13 SING 31 # data_008 # _chem_comp.id 008 _chem_comp.name ;(S)-2-[(R)-3-AMINO-4-(2-FLUORO-PHENYL)-BUTYRYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID AMIDE ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C20 H22 N3 O2 F1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 355.411 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 008 F7 . F 0 -5.722 17.724 4.163 1 1 008 C1 . C 0 -7.039 17.928 4.013 1 2 008 C2 . C 0 -7.822 16.917 3.458 1 3 008 C3 . C 0 -9.193 17.108 3.295 1 4 008 C4 . C 0 -9.775 18.31 3.691 1 5 008 C5 . C 0 -8.991 19.319 4.25 1 6 008 C6 . C 0 -7.618 19.129 4.414 1 7 008 C8 . C 0 -6.767 20.227 5.019 1 8 008 C9 . C 0 -7.136 20.444 6.491 1 9 008 N10 . N 0 -6.737 19.273 7.243 1 10 008 C11 . C 0 -6.438 21.67 7.081 1 11 008 C12 . C 0 -6.954 23.004 6.56 1 12 008 O13 . O 0 -7.881 23.049 5.764 1 13 008 N14 . N 0 -6.307 24.103 6.974 1 14 008 C19 . C 0 -5.206 24.109 7.94 1 15 008 C18 . C 0 -5.552 25.059 9.06 1 16 008 C20 . C 0 -5.421 24.707 10.403 1 17 008 C21 . C 0 -5.758 25.64 11.387 1 18 008 C22 . C 0 -6.225 26.905 11.02 1 19 008 C17 . C 0 -6.016 26.311 8.697 1 20 008 C23 . C 0 -6.35 27.25 9.672 1 21 008 C16 . C 0 -6.135 26.625 7.221 1 22 008 C15 . C 0 -6.677 25.428 6.417 1 23 008 C24 . C 0 -6.21 25.566 4.993 1 24 008 O25 . O 0 -6.992 25.995 4.164 1 25 008 N26 . N 0 -4.967 25.216 4.662 1 26 008 H2 . H 0 -7.357 15.966 3.148 1 27 008 H3 . H 0 -9.815 16.311 2.854 1 28 008 H4 . H 0 -10.859 18.464 3.562 1 29 008 H5 . H 0 -9.457 20.269 4.563 1 30 008 1H8C . H 0 -6.832 21.173 4.432 0 31 008 2H8C . H 0 -5.678 20.026 4.89 0 32 008 H9 . H 0 -8.24 20.575 6.576 1 33 008 1H10 . H 0 -7.522 19.069 7.862 0 34 008 2H10 . H 0 -6.004 19.595 7.875 0 35 008 1H11 . H 0 -5.335 21.597 6.934 0 36 008 2H11 . H 0 -6.485 21.644 8.195 0 37 008 1H19 . H 0 -4.224 24.346 7.467 0 38 008 2H19 . H 0 -4.956 23.087 8.309 0 39 008 H15 . H 0 -7.79 25.496 6.417 1 40 008 H20 . H 0 -5.056 23.705 10.685 1 41 008 H21 . H 0 -5.655 25.378 12.453 1 42 008 H22 . H 0 -6.497 27.636 11.8 1 43 008 H23 . H 0 -6.708 28.252 9.383 1 44 008 1H16 . H 0 -6.751 27.539 7.05 0 45 008 2H16 . H 0 -5.166 26.986 6.805 0 46 008 1H26 . H 0 -4.65 25.309 3.697 0 47 008 2H26 . H 0 -4.312 24.857 5.356 0 48 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 008 F7 C1 SING 1 008 C1 C2 AROM 2 008 C1 C6 AROM 3 008 C2 C3 AROM 4 008 C2 H2 SING 5 008 C3 C4 AROM 6 008 C3 H3 SING 7 008 C4 C5 AROM 8 008 C4 H4 SING 9 008 C5 C6 AROM 10 008 C5 H5 SING 11 008 C6 C8 SING 12 008 C8 C9 SING 13 008 C8 1H8C SING 14 008 C8 2H8C SING 15 008 C9 N10 SING 16 008 C9 C11 SING 17 008 C9 H9 SING 18 008 N10 1H10 SING 19 008 N10 2H10 SING 20 008 C11 C12 SING 21 008 C11 1H11 SING 22 008 C11 2H11 SING 23 008 C12 O13 DOUB 24 008 C12 N14 SING 25 008 N14 C19 SING 26 008 N14 C15 SING 27 008 C19 C18 SING 28 008 C19 1H19 SING 29 008 C19 2H19 SING 30 008 C18 C20 AROM 31 008 C18 C17 AROM 32 008 C20 C21 AROM 33 008 C20 H20 SING 34 008 C21 C22 AROM 35 008 C21 H21 SING 36 008 C22 C23 AROM 37 008 C22 H22 SING 38 008 C17 C23 AROM 39 008 C17 C16 SING 40 008 C23 H23 SING 41 008 C16 C15 SING 42 008 C16 1H16 SING 43 008 C16 2H16 SING 44 008 C15 C24 SING 45 008 C15 H15 SING 46 008 C24 O25 DOUB 47 008 C24 N26 SING 48 008 N26 1H26 SING 49 008 N26 2H26 SING 50 # data_017 # _chem_comp.id 017 _chem_comp.name ;(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C27 H37 N3 O7 S1' _chem_comp.pdbx_synonyms 'TMC114; UIC-94017' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 547.665 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 017 N1 . N 0 21.091 28.735 14.067 1 1 017 C2 . C 0 20.540 27.566 14.519 1 2 017 C3 . C 0 19.188 27.333 14.210 1 3 017 C4 . C 0 18.626 26.160 14.675 1 4 017 C5 . C 0 19.384 25.216 15.345 1 5 017 C6 . C 0 20.711 25.423 15.721 1 6 017 C7 . C 0 21.263 26.646 15.292 1 7 017 S8 . S 0 18.450 23.799 15.993 1 8 017 O9 . O 0 17.257 23.466 15.069 1 9 017 O10 . O 0 19.481 22.638 16.240 1 10 017 N11 . N 0 17.794 24.157 17.584 1 11 017 C12 . C 0 18.783 24.426 18.632 1 12 017 C13 . C 0 18.400 23.856 20.006 1 13 017 C14 . C 0 18.368 22.352 19.893 1 14 017 C15 . C 0 19.503 24.335 20.920 1 15 017 C16 . C 0 16.505 24.894 17.564 1 16 017 C17 . C 0 15.394 23.964 18.158 1 17 017 O18 . O 0 14.232 24.764 18.409 1 18 017 C19 . C 0 15.013 22.828 17.177 1 19 017 N20 . N 0 14.132 21.941 17.887 1 20 017 C21 . C 0 14.488 20.675 18.223 1 21 017 O22 . O 0 15.587 20.086 17.955 1 22 017 O23 . O 0 13.421 20.066 18.952 1 23 017 C24 . C 0 13.505 18.602 19.102 1 24 017 C25 . C 0 12.839 18.351 20.485 1 25 017 O26 . O 0 11.412 18.470 20.284 1 26 017 C27 . C 0 11.220 17.978 18.968 1 27 017 O28 . O 0 10.297 18.806 18.291 1 28 017 C29 . C 0 11.042 19.444 17.241 1 29 017 C30 . C 0 12.131 18.432 16.818 1 30 017 C31 . C 0 12.470 17.887 18.213 1 31 017 C32 . C 0 14.294 23.285 15.896 1 32 017 C33 . C 0 12.549 21.750 14.881 1 33 017 C34 . C 0 12.148 20.661 14.069 1 34 017 C35 . C 0 13.119 19.933 13.391 1 35 017 C36 . C 0 14.471 20.240 13.517 1 36 017 C37 . C 0 14.860 21.326 14.314 1 37 017 C38 . C 0 13.902 22.114 14.968 1 38 017 1H1 . H 0 21.928 28.931 14.259 0 39 017 2H1 . H 0 20.610 29.291 13.584 0 40 017 H3 . H 0 18.682 27.956 13.702 1 41 017 H4 . H 0 17.701 25.998 14.533 1 42 017 H6 . H 0 21.205 24.788 16.227 1 43 017 H7 . H 0 22.157 26.855 15.535 1 44 017 1H12 . H 0 18.902 25.406 18.715 0 45 017 2H12 . H 0 19.652 24.040 18.357 0 46 017 H13 . H 0 17.513 24.210 20.303 1 47 017 1H14 . H 0 17.660 22.086 19.270 0 48 017 2H14 . H 0 18.190 21.962 20.775 0 49 017 3H14 . H 0 19.232 22.031 19.562 0 50 017 1H15 . H 0 19.488 25.314 20.965 0 51 017 2H15 . H 0 20.369 24.038 20.570 0 52 017 3H15 . H 0 19.368 23.965 21.817 0 53 017 1H16 . H 0 16.273 25.147 16.635 0 54 017 2H16 . H 0 16.579 25.721 18.103 0 55 017 H17 . H 0 15.717 23.568 19.018 1 56 017 H18 . H 0 ? ? ? 1 57 017 H19 . H 0 15.841 22.328 16.923 1 58 017 H20 . H 0 13.331 22.230 18.111 1 59 017 H24 . H 0 14.433 18.236 19.023 1 60 017 1H25 . H 0 13.067 17.448 20.819 0 61 017 2H25 . H 0 13.152 19.020 21.145 0 62 017 H27 . H 0 10.827 17.060 19.033 1 63 017 1H29 . H 0 11.455 20.283 17.568 0 64 017 2H29 . H 0 10.451 19.659 16.476 0 65 017 1H30 . H 0 11.775 17.729 16.219 0 66 017 2H30 . H 0 12.907 18.875 16.392 0 67 017 H31 . H 0 12.727 16.924 18.129 1 68 017 1H32 . H 0 14.884 23.905 15.400 0 69 017 2H32 . H 0 13.476 23.783 16.148 0 70 017 H33 . H 0 11.898 22.238 15.371 1 71 017 H34 . H 0 11.230 20.432 13.989 1 72 017 H35 . H 0 12.855 19.212 12.831 1 73 017 H36 . H 0 15.125 19.718 13.067 1 74 017 H37 . H 0 15.783 21.530 14.412 1 75 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 017 N1 1H1 SING 1 017 N1 2H1 SING 2 017 N1 C2 SING 3 017 C2 C3 DOUB 4 017 C2 C7 SING 5 017 C3 H3 SING 6 017 C3 C4 SING 7 017 C4 H4 SING 8 017 C4 C5 DOUB 9 017 C5 C6 SING 10 017 C5 S8 SING 11 017 C6 H6 SING 12 017 C6 C7 DOUB 13 017 C7 H7 SING 14 017 S8 O9 DOUB 15 017 S8 O10 DOUB 16 017 S8 N11 SING 17 017 N11 C12 SING 18 017 N11 C16 SING 19 017 C12 1H12 SING 20 017 C12 2H12 SING 21 017 C12 C13 SING 22 017 C13 H13 SING 23 017 C13 C14 SING 24 017 C13 C15 SING 25 017 C14 1H14 SING 26 017 C14 2H14 SING 27 017 C14 3H14 SING 28 017 C15 1H15 SING 29 017 C15 2H15 SING 30 017 C15 3H15 SING 31 017 C16 1H16 SING 32 017 C16 2H16 SING 33 017 C16 C17 SING 34 017 C17 H17 SING 35 017 C17 O18 SING 36 017 C17 C19 SING 37 017 O18 H18 SING 38 017 C19 H19 SING 39 017 C19 N20 SING 40 017 C19 C32 SING 41 017 N20 H20 SING 42 017 N20 C21 SING 43 017 C21 O22 DOUB 44 017 C21 O23 SING 45 017 O23 C24 SING 46 017 C24 H24 SING 47 017 C24 C25 SING 48 017 C24 C31 SING 49 017 C25 1H25 SING 50 017 C25 2H25 SING 51 017 C25 O26 SING 52 017 O26 C27 SING 53 017 C27 H27 SING 54 017 C27 O28 SING 55 017 C27 C31 SING 56 017 O28 C29 SING 57 017 C29 1H29 SING 58 017 C29 2H29 SING 59 017 C29 C30 SING 60 017 C30 1H30 SING 61 017 C30 2H30 SING 62 017 C30 C31 SING 63 017 C31 H31 SING 64 017 C32 1H32 SING 65 017 C32 2H32 SING 66 017 C32 C38 SING 67 017 C33 H33 SING 68 017 C33 C34 DOUB 69 017 C33 C38 SING 70 017 C34 H34 SING 71 017 C34 C35 SING 72 017 C35 H35 SING 73 017 C35 C36 DOUB 74 017 C36 H36 SING 75 017 C36 C37 SING 76 017 C37 H37 SING 77 017 C37 C38 DOUB 78 # data_033 # _chem_comp.id 033 _chem_comp.name 'N-({4'-[(1-BENZOFURAN-2-YLCARBONYL)AMINO]-1,1'-BIPHENYL-4-YL}SULFONYL)-L-VALINE' _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C26 H24 N2 O6 S1' _chem_comp.pdbx_synonyms WAY033 _chem_comp.mon_nstd_parent_comp_id VAL _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 492.545 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 033 C1 . C 0 24.960 72.575 49.649 1 1 033 C2 . C 0 24.840 71.279 49.037 1 2 033 C3 . C 0 24.212 71.182 47.753 1 3 033 C4 . C 0 23.691 72.330 47.078 1 4 033 C5 . C 0 23.822 73.628 47.704 1 5 033 C6 . C 0 24.450 73.745 48.989 1 6 033 C7 . C 0 16.129 69.405 33.063 1 7 033 C8 . C 0 16.487 68.866 31.679 1 8 033 C9 . C 0 15.963 70.941 32.988 1 9 033 C11 . C 0 23.974 70.051 46.962 1 10 033 C12 . C 0 23.317 70.664 45.841 1 11 033 O13 . O 0 23.145 72.030 45.897 1 12 033 C14 . C 0 22.897 69.851 44.773 1 13 033 N15 . N 0 21.988 70.425 43.897 1 14 033 C16 . C 0 21.564 69.867 42.701 1 15 033 O17 . O 0 23.335 68.689 44.654 1 16 033 C18 . C 0 21.742 70.647 41.518 1 17 033 C19 . C 0 21.329 70.139 40.253 1 18 033 C20 . C 0 20.728 68.832 40.140 1 19 033 C21 . C 0 20.554 68.055 41.335 1 20 033 C22 . C 0 20.964 68.558 42.605 1 21 033 C27 . C 0 20.288 68.313 38.785 1 22 033 C28 . C 0 21.144 68.437 37.625 1 23 033 C29 . C 0 20.718 67.958 36.340 1 24 033 C30 . C 0 19.428 67.344 36.202 1 25 033 C31 . C 0 18.575 67.212 37.347 1 26 033 C32 . C 0 18.999 67.689 38.624 1 27 033 S37 . S 0 18.875 66.762 34.592 1 28 033 N38 . N 0 17.367 67.528 34.167 1 29 033 O39 . O 0 19.772 67.206 33.568 1 30 033 O40 . O 0 18.561 65.363 34.614 1 31 033 C41 . C 0 17.226 69.004 34.073 1 32 033 C42 . C 0 16.918 69.584 35.446 1 33 033 O45 . O 0 15.795 69.482 35.973 1 34 033 O50 . O 0 17.814 70.144 36.085 1 35 033 1H8 . H 0 ? ? ? 0 36 033 2H8 . H 0 ? ? ? 0 37 033 3H8 . H 0 ? ? ? 0 38 033 H7 . H 0 ? ? ? 1 39 033 1H9 . H 0 ? ? ? 0 40 033 2H9 . H 0 ? ? ? 0 41 033 3H9 . H 0 ? ? ? 0 42 033 H41 . H 0 ? ? ? 1 43 033 H38 . H 0 ? ? ? 1 44 033 H31 . H 0 ? ? ? 1 45 033 H32 . H 0 ? ? ? 1 46 033 H28 . H 0 ? ? ? 1 47 033 H29 . H 0 ? ? ? 1 48 033 H21 . H 0 ? ? ? 1 49 033 H22 . H 0 ? ? ? 1 50 033 H18 . H 0 ? ? ? 1 51 033 H19 . H 0 ? ? ? 1 52 033 H15 . H 0 ? ? ? 1 53 033 H11 . H 0 ? ? ? 1 54 033 H2 . H 0 ? ? ? 1 55 033 H1 . H 0 ? ? ? 1 56 033 H6 . H 0 ? ? ? 1 57 033 H5 . H 0 ? ? ? 1 58 033 H50 . H 0 ? ? ? 1 59 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 033 C1 C2 AROM 1 033 C1 C6 AROM 2 033 C1 H1 SING 3 033 C2 C3 AROM 4 033 C2 H2 SING 5 033 C3 C11 SING 6 033 C3 C4 AROM 7 033 C4 C5 AROM 8 033 C4 O13 SING 9 033 C5 C6 AROM 10 033 C5 H5 SING 11 033 C6 H6 SING 12 033 C7 C8 SING 13 033 C7 C9 SING 14 033 C7 C41 SING 15 033 C7 H7 SING 16 033 C8 1H8 SING 17 033 C8 2H8 SING 18 033 C8 3H8 SING 19 033 C9 1H9 SING 20 033 C9 2H9 SING 21 033 C9 3H9 SING 22 033 C11 C12 DOUB 23 033 C11 H11 SING 24 033 C12 C14 SING 25 033 C12 O13 SING 26 033 C14 N15 SING 27 033 C14 O17 DOUB 28 033 N15 C16 SING 29 033 N15 H15 SING 30 033 C16 C22 AROM 31 033 C16 C18 AROM 32 033 C18 C19 AROM 33 033 C18 H18 SING 34 033 C19 C20 AROM 35 033 C19 H19 SING 36 033 C20 C27 SING 37 033 C20 C21 AROM 38 033 C21 C22 AROM 39 033 C21 H21 SING 40 033 C22 H22 SING 41 033 C27 C32 AROM 42 033 C27 C28 AROM 43 033 C28 C29 AROM 44 033 C28 H28 SING 45 033 C29 C30 AROM 46 033 C29 H29 SING 47 033 C30 S37 SING 48 033 C30 C31 AROM 49 033 C31 C32 AROM 50 033 C31 H31 SING 51 033 C32 H32 SING 52 033 S37 N38 SING 53 033 S37 O39 DOUB 54 033 S37 O40 DOUB 55 033 N38 C41 SING 56 033 N38 H38 SING 57 033 C41 C42 SING 58 033 C41 H41 SING 59 033 C42 O45 DOUB 60 033 C42 O50 SING 61 033 O50 H50 SING 62 # data_039 # _chem_comp.id 039 _chem_comp.name 2-((9H-PURIN-6-YLTHIO)METHYL)-5-CHLORO-3-(2-METHOXYPHENYL)QUINAZOLIN-4(3H)-ONE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C21 H15 N6 O2 CL1 S1' _chem_comp.pdbx_synonyms PIK-39 _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 450.901 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 039 CAU . C 0 50.899 16.319 31.049 1 1 039 OAT . O 0 49.818 16.43 31.991 1 2 039 CAP . C 0 49.09 17.572 31.895 1 3 039 CAQ . C 0 49.483 18.653 31.114 1 4 039 CAR . C 0 48.696 19.803 31.069 1 5 039 CAJ . C 0 47.506 19.878 31.801 1 6 039 CAI . C 0 47.121 18.796 32.59 1 7 039 CAH . C 0 47.912 17.65 32.617 1 8 039 NAG . N 0 47.498 16.59 33.417 1 9 039 CAF . C 0 48.076 16.481 34.675 1 10 039 OAB . O 0 48.918 17.31 34.996 1 11 039 CAE . C 0 47.695 15.455 35.531 1 12 039 CAD . C 0 48.237 15.287 36.823 1 13 039 CL . CL 0 49.449 16.344 37.517 0 14 039 CAC . C 0 47.797 14.226 37.612 1 15 039 CAK . C 0 46.848 13.337 37.152 1 16 039 CAL . C 0 46.317 13.525 35.888 1 17 039 CAM . C 0 46.73 14.565 35.063 1 18 039 NAN . N 0 46.185 14.682 33.83 1 19 039 CAO . C 0 46.528 15.663 32.987 1 20 039 CAS . C 0 45.932 15.789 31.564 1 21 039 S6 . S 0 44.633 14.599 31.033 1 22 039 C6 . C 0 45.208 13.048 30.33 1 23 039 C5 . C 0 46.517 12.652 30.272 1 24 039 N7 . N 0 47.643 13.224 30.634 1 25 039 C8 . C 0 48.63 12.363 30.322 1 26 039 N9 . N 0 48.134 11.252 29.758 1 27 039 C4 . C 0 46.816 11.399 29.715 1 28 039 N3 . N 0 45.847 10.596 29.264 1 29 039 C2 . C 0 44.594 11.001 29.319 1 30 039 N1 . N 0 44.288 12.181 29.828 1 31 039 1HAU . H 0 51.497 15.381 31.128 0 32 039 2HAU . H 0 51.567 17.209 31.122 0 33 039 3HAU . H 0 50.518 16.447 30.009 0 34 039 HAQ . H 0 50.417 18.601 30.53 1 35 039 HAR . H 0 49.014 20.66 30.452 1 36 039 HAJ . H 0 46.879 20.784 31.754 1 37 039 HAI . H 0 46.196 18.847 33.189 1 38 039 HAC . H 0 48.216 14.094 38.624 1 39 039 HAK . H 0 46.519 12.492 37.78 1 40 039 HAL . H 0 45.543 12.829 35.524 1 41 039 1HAS . H 0 46.764 15.766 30.823 0 42 039 2HAS . H 0 45.547 16.826 31.427 0 43 039 H8 . H 0 49.702 12.547 30.506 1 44 039 H9 . H 0 48.667 10.448 29.426 1 45 039 H2 . H 0 43.792 10.348 28.936 1 46 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 039 CAU OAT SING 1 039 CAU 1HAU SING 2 039 CAU 2HAU SING 3 039 CAU 3HAU SING 4 039 OAT CAP SING 5 039 CAP CAQ AROM 6 039 CAP CAH AROM 7 039 CAQ CAR AROM 8 039 CAQ HAQ SING 9 039 CAR CAJ AROM 10 039 CAR HAR SING 11 039 CAJ CAI AROM 12 039 CAJ HAJ SING 13 039 CAI CAH AROM 14 039 CAI HAI SING 15 039 CAH NAG SING 16 039 NAG CAF SING 17 039 NAG CAO SING 18 039 CAF OAB DOUB 19 039 CAF CAE SING 20 039 CAE CAD AROM 21 039 CAE CAM AROM 22 039 CAD CL SING 23 039 CAD CAC AROM 24 039 CAC CAK AROM 25 039 CAC HAC SING 26 039 CAK CAL AROM 27 039 CAK HAK SING 28 039 CAL CAM AROM 29 039 CAL HAL SING 30 039 CAM NAN SING 31 039 NAN CAO DOUB 32 039 CAO CAS SING 33 039 CAS S6 SING 34 039 CAS 1HAS SING 35 039 CAS 2HAS SING 36 039 S6 C6 SING 37 039 C6 C5 AROM 38 039 C6 N1 AROM 39 039 C5 N7 SING 40 039 C5 C4 AROM 41 039 N7 C8 DOUB 42 039 C8 N9 SING 43 039 C8 H8 SING 44 039 N9 C4 SING 45 039 N9 H9 SING 46 039 C4 N3 AROM 47 039 N3 C2 AROM 48 039 C2 N1 AROM 49 039 C2 H2 SING 50 # data_03R # _chem_comp.id 03R _chem_comp.name ;2-({6-{3-[AMINO(IMINO)METHYL]PHENOXY}-3,5-DIFLUORO-4-[(1-METHYL-3-PHENYLPROPYL)AMINO]-2-PYRIDINYL}OXY)BENZOIC ACID ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C29 H26 N4 O4 F2' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 532.546 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 03R C1 . C 0 31.103 7.354 7.198 1 1 03R N2 . N 0 30.615 7.415 8.491 1 2 03R C3 . C 0 32.318 8.017 6.903 1 3 03R O4 . O 0 30.537 6.682 6.153 1 4 03R C5 . C 0 31.294 8.112 9.469 1 5 03R C6 . C 0 33.017 8.722 7.892 1 6 03R F7 . F 0 32.769 7.962 5.687 1 7 03R C8 . C 0 29.338 6.033 6.102 1 8 03R C9 . C 0 32.494 8.745 9.158 1 9 03R O10 . O 0 30.966 8.345 10.746 1 10 03R N11 . N 0 34.174 9.364 7.572 1 11 03R C12 . C 0 28.033 6.532 6.503 1 12 03R C13 . C 0 29.468 4.702 5.642 1 13 03R F14 . F 0 33.091 9.393 10.110 1 14 03R C15 . C 0 29.997 7.958 11.572 1 15 03R C16 . C 0 34.555 10.741 7.844 1 16 03R C17 . C 0 26.931 5.640 6.453 1 17 03R C18 . C 0 27.773 7.859 6.862 1 18 03R C19 . C 0 28.353 3.851 5.590 1 19 03R C20 . C 0 30.306 7.402 12.836 1 20 03R C21 . C 0 28.657 8.198 11.240 1 21 03R C22 . C 0 35.797 10.826 8.739 1 22 03R C23 . C 0 33.421 11.616 8.450 1 23 03R C24 . C 0 27.087 4.316 6.011 1 24 03R O25 . O 0 26.842 8.147 7.638 1 25 03R O26 . O 0 28.507 8.881 6.385 1 26 03R C27 . C 0 29.282 7.079 13.762 1 27 03R C28 . C 0 27.650 7.891 12.119 1 28 03R C29 . C 0 36.745 9.604 8.815 1 29 03R C30 . C 0 27.959 7.342 13.369 1 30 03R C31 . C 0 29.546 6.541 15.041 1 31 03R C32 . C 0 36.619 8.782 10.036 1 32 03R N33 . N 0 29.137 7.167 16.161 1 33 03R N34 . N 0 30.212 5.385 15.249 1 34 03R C35 . C 0 35.629 7.772 10.126 1 35 03R C36 . C 0 37.485 8.991 11.143 1 36 03R C37 . C 0 35.503 6.990 11.286 1 37 03R C38 . C 0 37.360 8.207 12.308 1 38 03R C39 . C 0 36.369 7.207 12.381 1 39 03R 1H23 . H 0 ? ? ? 0 40 03R 2H23 . H 0 ? ? ? 0 41 03R 3H23 . H 0 ? ? ? 0 42 03R H16 . H 0 ? ? ? 1 43 03R 1H22 . H 0 ? ? ? 0 44 03R 2H22 . H 0 ? ? ? 0 45 03R 1H29 . H 0 ? ? ? 0 46 03R 2H29 . H 0 ? ? ? 0 47 03R H36 . H 0 ? ? ? 1 48 03R H38 . H 0 ? ? ? 1 49 03R H39 . H 0 ? ? ? 1 50 03R H37 . H 0 ? ? ? 1 51 03R H35 . H 0 ? ? ? 1 52 03R H11 . H 0 ? ? ? 1 53 03R H13 . H 0 ? ? ? 1 54 03R H19 . H 0 ? ? ? 1 55 03R H24 . H 0 ? ? ? 1 56 03R H17 . H 0 ? ? ? 1 57 03R H26 . H 0 ? ? ? 1 58 03R H21 . H 0 ? ? ? 1 59 03R H28 . H 0 ? ? ? 1 60 03R H30 . H 0 ? ? ? 1 61 03R H20 . H 0 ? ? ? 1 62 03R H33 . H 0 ? ? ? 1 63 03R 1H34 . H 0 ? ? ? 0 64 03R 2H34 . H 0 ? ? ? 0 65 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 03R C1 N2 AROM 1 03R C1 O4 SING 2 03R C1 C3 AROM 3 03R N2 C5 AROM 4 03R C3 C6 AROM 5 03R C3 F7 SING 6 03R O4 C8 SING 7 03R C5 C9 AROM 8 03R C5 O10 SING 9 03R C6 N11 SING 10 03R C6 C9 AROM 11 03R C8 C13 AROM 12 03R C8 C12 AROM 13 03R C9 F14 SING 14 03R O10 C15 SING 15 03R N11 C16 SING 16 03R N11 H11 SING 17 03R C12 C17 AROM 18 03R C12 C18 SING 19 03R C13 C19 AROM 20 03R C13 H13 SING 21 03R C15 C21 AROM 22 03R C15 C20 AROM 23 03R C16 C23 SING 24 03R C16 C22 SING 25 03R C16 H16 SING 26 03R C17 C24 AROM 27 03R C17 H17 SING 28 03R C18 O25 DOUB 29 03R C18 O26 SING 30 03R C19 C24 AROM 31 03R C19 H19 SING 32 03R C20 C27 AROM 33 03R C20 H20 SING 34 03R C21 C28 AROM 35 03R C21 H21 SING 36 03R C22 C29 SING 37 03R C22 1H22 SING 38 03R C22 2H22 SING 39 03R C23 1H23 SING 40 03R C23 2H23 SING 41 03R C23 3H23 SING 42 03R C24 H24 SING 43 03R O26 H26 SING 44 03R C27 C30 AROM 45 03R C27 C31 SING 46 03R C28 C30 AROM 47 03R C28 H28 SING 48 03R C29 C32 SING 49 03R C29 1H29 SING 50 03R C29 2H29 SING 51 03R C30 H30 SING 52 03R C31 N33 DOUB 53 03R C31 N34 SING 54 03R C32 C36 AROM 55 03R C32 C35 AROM 56 03R N33 H33 SING 57 03R N34 1H34 SING 58 03R N34 2H34 SING 59 03R C35 C37 AROM 60 03R C35 H35 SING 61 03R C36 C38 AROM 62 03R C36 H36 SING 63 03R C37 C39 AROM 64 03R C37 H37 SING 65 03R C38 C39 AROM 66 03R C38 H38 SING 67 03R C39 H39 SING 68 # data_041 # _chem_comp.id 041 _chem_comp.name 2-(3-FLUORO-4-HYDROXYPHENYL)-7-VINYL-1,3-BENZOXAZOL-5-OL _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C15 H10 N1 O3 F1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 271.247 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 041 C1 . C 0 32.640 37.617 35.801 1 1 041 C2 . C 0 31.321 37.916 36.274 1 2 041 C3 . C 0 30.800 37.170 37.360 1 3 041 C4 . C 0 31.558 36.115 38.004 1 4 041 C5 . C 0 32.868 35.830 37.521 1 5 041 C6 . C 0 33.409 36.577 36.423 1 6 041 O9 . O 0 29.610 37.245 37.995 1 7 041 C10 . C 0 29.581 36.317 38.984 1 8 041 N11 . N 0 30.754 35.609 39.015 1 9 041 C12 . C 0 28.406 36.163 39.887 1 10 041 C13 . C 0 28.548 35.562 41.189 1 11 041 C14 . C 0 27.428 35.437 42.062 1 12 041 C15 . C 0 26.153 35.925 41.619 1 13 041 C16 . C 0 26.023 36.521 40.323 1 14 041 C17 . C 0 27.130 36.645 39.454 1 15 041 O21 . O 0 34.679 36.313 35.955 1 16 041 F22 . F 0 24.809 36.964 39.961 1 17 041 O23 . O 0 25.073 35.811 42.462 1 18 041 C24 . C 0 30.507 38.999 35.634 1 19 041 C25 . C 0 29.648 39.833 36.275 1 20 041 H21 . H 0 ? ? ? 1 21 041 H1 . H 0 ? ? ? 1 22 041 H24 . H 0 ? ? ? 1 23 041 1H25 . H 0 ? ? ? 0 24 041 2H25 . H 0 ? ? ? 0 25 041 H5 . H 0 ? ? ? 1 26 041 H13 . H 0 ? ? ? 1 27 041 H14 . H 0 ? ? ? 1 28 041 H23 . H 0 ? ? ? 1 29 041 H17 . H 0 ? ? ? 1 30 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 041 C1 C6 AROM 1 041 C1 C2 AROM 2 041 C1 H1 SING 3 041 C2 C24 SING 4 041 C2 C3 AROM 5 041 C3 O9 SING 6 041 C3 C4 AROM 7 041 C4 N11 SING 8 041 C4 C5 AROM 9 041 C5 C6 AROM 10 041 C5 H5 SING 11 041 C6 O21 SING 12 041 O9 C10 SING 13 041 C10 N11 DOUB 14 041 C10 C12 SING 15 041 C12 C13 AROM 16 041 C12 C17 AROM 17 041 C13 C14 AROM 18 041 C13 H13 SING 19 041 C14 C15 AROM 20 041 C14 H14 SING 21 041 C15 O23 SING 22 041 C15 C16 AROM 23 041 C16 F22 SING 24 041 C16 C17 AROM 25 041 C17 H17 SING 26 041 O21 H21 SING 27 041 O23 H23 SING 28 041 C24 C25 DOUB 29 041 C24 H24 SING 30 041 C25 1H25 SING 31 041 C25 2H25 SING 32 # data_042 # _chem_comp.id 042 _chem_comp.name N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-THREONYL-L-ISOLEUCINE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C16 H26 N2 O8' _chem_comp.pdbx_synonyms 'CA042, N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L-THREONYL-L-ISOLEUCINE' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 374.390 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 042 C10 . C 0 15.446 18.873 -4.987 1 1 042 C11 . C 0 15.649 20.366 -4.703 1 2 042 C3 . C 0 11.856 19.668 -7.303 1 3 042 C2 . C 0 12.730 18.441 -7.630 1 4 042 O1 . O 0 12.089 17.279 -7.093 1 5 042 C4 . C 0 10.442 19.605 -7.865 1 6 042 O4 . O 0 10.275 19.613 -9.088 1 7 042 N1 . N 0 9.439 19.547 -6.980 1 8 042 C5 . C 0 8.237 18.678 -7.199 1 9 042 C6 . C 0 7.151 19.424 -8.036 1 10 042 O5 . O 0 7.309 20.584 -8.431 1 11 042 C12 . C 0 7.697 18.212 -5.793 1 12 042 O8 . O 0 7.580 19.309 -4.887 1 13 042 C13 . C 0 8.592 17.195 -5.059 1 14 042 N2 . N 0 6.037 18.724 -8.303 1 15 042 C7 . C 0 4.993 19.144 -9.274 1 16 042 C8 . C 0 3.829 19.687 -8.404 1 17 042 O7 . O 0 3.690 19.436 -7.216 1 18 042 C14 . C 0 4.616 17.904 -10.185 1 19 042 C16 . C 0 5.860 17.186 -10.811 1 20 042 C15 . C 0 3.693 18.311 -11.364 1 21 042 C17 . C 0 6.313 15.891 -10.103 1 22 042 O6 . O 0 2.969 20.498 -9.085 1 23 042 C9 . C 0 14.158 18.580 -7.057 1 24 042 O2 . O 0 15.142 18.590 -7.792 1 25 042 O3 . O 0 14.171 18.694 -5.665 1 26 042 1H11 . H 0 ? ? ? 0 27 042 2H11 . H 0 ? ? ? 0 28 042 3H11 . H 0 ? ? ? 0 29 042 1H10 . H 0 ? ? ? 0 30 042 2H10 . H 0 ? ? ? 0 31 042 H2 . H 0 ? ? ? 1 32 042 H3 . H 0 ? ? ? 1 33 042 HN1 . H 0 ? ? ? 1 34 042 H5 . H 0 ? ? ? 1 35 042 H12 . H 0 ? ? ? 1 36 042 1H13 . H 0 ? ? ? 0 37 042 2H13 . H 0 ? ? ? 0 38 042 3H13 . H 0 ? ? ? 0 39 042 HO8 . H 0 ? ? ? 1 40 042 HN2 . H 0 ? ? ? 1 41 042 H7 . H 0 ? ? ? 1 42 042 HO7 . H 0 ? ? ? 1 43 042 H14 . H 0 ? ? ? 1 44 042 1H15 . H 0 ? ? ? 0 45 042 2H15 . H 0 ? ? ? 0 46 042 3H15 . H 0 ? ? ? 0 47 042 1H16 . H 0 ? ? ? 0 48 042 2H16 . H 0 ? ? ? 0 49 042 1H17 . H 0 ? ? ? 0 50 042 2H17 . H 0 ? ? ? 0 51 042 3H17 . H 0 ? ? ? 0 52 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 042 C10 C11 SING 1 042 C10 O3 SING 2 042 C10 1H10 SING 3 042 C10 2H10 SING 4 042 C11 1H11 SING 5 042 C11 2H11 SING 6 042 C11 3H11 SING 7 042 C3 C2 SING 8 042 C3 C4 SING 9 042 C3 O1 SING 10 042 C3 H3 SING 11 042 C2 C9 SING 12 042 C2 O1 SING 13 042 C2 H2 SING 14 042 C4 O4 DOUB 15 042 C4 N1 SING 16 042 N1 C5 SING 17 042 N1 HN1 SING 18 042 C5 C12 SING 19 042 C5 C6 SING 20 042 C5 H5 SING 21 042 C6 O5 DOUB 22 042 C6 N2 SING 23 042 C12 C13 SING 24 042 C12 O8 SING 25 042 C12 H12 SING 26 042 O8 HO8 SING 27 042 C13 1H13 SING 28 042 C13 2H13 SING 29 042 C13 3H13 SING 30 042 N2 C7 SING 31 042 N2 HN2 SING 32 042 C7 C8 SING 33 042 C7 C14 SING 34 042 C7 H7 SING 35 042 C8 O7 SING 36 042 C8 O6 DOUB 37 042 O7 HO7 SING 38 042 C14 C15 SING 39 042 C14 C16 SING 40 042 C14 H14 SING 41 042 C16 C17 SING 42 042 C16 1H16 SING 43 042 C16 2H16 SING 44 042 C15 1H15 SING 45 042 C15 2H15 SING 46 042 C15 3H15 SING 47 042 C17 1H17 SING 48 042 C17 2H17 SING 49 042 C17 3H17 SING 50 042 C9 O3 SING 51 042 C9 O2 DOUB 52 # data_047 # _chem_comp.id 047 _chem_comp.name 1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL]METHYL}METHANAMINE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C23 H28 N2' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 332.488 _chem_comp.formula_weight ? # _pdbx_chem_comp_descriptor.comp_id 047 _pdbx_chem_comp_descriptor.type SMILES _pdbx_chem_comp_descriptor.descriptor Cc1ccc(cc1)N2C=C(c3c2cccc3)CNCC4CCCCC4 _pdbx_chem_comp_descriptor.program OpenEye _pdbx_chem_comp_descriptor.program_version 1.4.0 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_ordinal 047 N1 . N 0 -10.707 8.167 -27.379 1 N 1 047 C2 . C 0 -11.476 7.384 -28.186 1 Y 2 047 C3 . C 0 -12.782 7.860 -28.179 1 Y 3 047 C4 . C 0 -12.710 9.038 -27.252 1 N 4 047 C5 . C 0 -11.434 9.126 -26.839 1 N 5 047 C7 . C 0 -13.865 9.937 -26.889 1 N 6 047 N10 . N 0 -14.906 9.206 -26.119 1 N 7 047 C12 . C 0 -14.530 8.884 -24.722 1 N 8 047 C15 . C 0 -15.328 7.675 -24.153 1 N 9 047 C17 . C 0 -16.845 8.020 -24.009 1 N 10 047 C20 . C 0 -17.653 6.826 -23.440 1 N 11 047 C23 . C 0 -17.395 5.539 -24.276 1 N 12 047 C26 . C 0 -15.876 5.201 -24.363 1 N 13 047 C29 . C 0 -15.106 6.387 -25.000 1 N 14 047 C32 . C 0 -13.804 7.265 -28.916 1 Y 15 047 C34 . C 0 -13.457 6.142 -29.672 1 Y 16 047 C36 . C 0 -12.149 5.646 -29.684 1 Y 17 047 C38 . C 0 -11.131 6.260 -28.947 1 Y 18 047 C40 . C 0 -9.367 8.013 -27.141 1 Y 19 047 C41 . C 0 -8.517 9.122 -27.216 1 Y 20 047 C43 . C 0 -7.143 8.983 -26.970 1 Y 21 047 C45 . C 0 -6.597 7.737 -26.637 1 Y 22 047 C46 . C 0 -7.444 6.624 -26.557 1 Y 23 047 C48 . C 0 -8.815 6.768 -26.802 1 Y 24 047 C50 . C 0 -5.089 7.615 -26.381 1 N 25 047 H5 . H 0 -11.057 9.877 -26.160 1 N 26 047 1H7 . H 0 -13.488 10.767 -26.274 0 N 27 047 2H7 . H 0 -14.320 10.307 -27.819 0 N 28 047 HN10 . H 0 -15.724 9.780 -26.090 0 N 29 047 1H12 . H 0 -13.458 8.637 -24.698 0 N 30 047 2H12 . H 0 -14.762 9.762 -24.101 0 N 31 047 H15 . H 0 -14.939 7.465 -23.146 1 N 32 047 1H17 . H 0 -16.949 8.875 -23.325 0 N 33 047 2H17 . H 0 -17.240 8.258 -25.008 0 N 34 047 1H20 . H 0 -18.725 7.068 -23.475 0 N 35 047 2H20 . H 0 -17.334 6.645 -22.403 0 N 36 047 1H23 . H 0 -17.780 5.696 -25.294 0 N 37 047 2H23 . H 0 -17.906 4.700 -23.781 0 N 38 047 1H26 . H 0 -15.738 4.303 -24.983 0 N 39 047 2H26 . H 0 -15.487 5.019 -23.350 0 N 40 047 1H29 . H 0 -14.032 6.151 -25.030 0 N 41 047 2H29 . H 0 -15.478 6.555 -26.022 0 N 42 047 H32 . H 0 -14.812 7.652 -28.904 1 N 43 047 H34 . H 0 -14.215 5.646 -30.260 1 N 44 047 H36 . H 0 -11.921 4.771 -30.274 1 N 45 047 H38 . H 0 -10.119 5.882 -28.964 1 N 46 047 H41 . H 0 -8.922 10.092 -27.465 1 N 47 047 H43 . H 0 -6.499 9.847 -27.038 1 N 48 047 H46 . H 0 -7.039 5.655 -26.306 1 N 49 047 H48 . H 0 -9.460 5.905 -26.729 1 N 50 047 1H50 . H 0 -4.555 7.586 -27.342 0 N 51 047 2H50 . H 0 -4.745 8.481 -25.797 0 N 52 047 3H50 . H 0 -4.886 6.690 -25.821 0 N 53 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_ordinal 047 N1 C2 SING N 1 047 N1 C40 SING N 2 047 N1 C5 SING N 3 047 C2 C38 DOUB Y 4 047 C2 C3 SING Y 5 047 C3 C32 DOUB Y 6 047 C3 C4 SING N 7 047 C4 C7 SING N 8 047 C4 C5 DOUB N 9 047 C5 H5 SING N 10 047 C7 N10 SING N 11 047 C7 1H7 SING N 12 047 C7 2H7 SING N 13 047 N10 C12 SING N 14 047 N10 HN10 SING N 15 047 C12 C15 SING N 16 047 C12 1H12 SING N 17 047 C12 2H12 SING N 18 047 C15 C29 SING N 19 047 C15 C17 SING N 20 047 C15 H15 SING N 21 047 C17 C20 SING N 22 047 C17 1H17 SING N 23 047 C17 2H17 SING N 24 047 C20 C23 SING N 25 047 C20 1H20 SING N 26 047 C20 2H20 SING N 27 047 C23 C26 SING N 28 047 C23 1H23 SING N 29 047 C23 2H23 SING N 30 047 C26 C29 SING N 31 047 C26 1H26 SING N 32 047 C26 2H26 SING N 33 047 C29 1H29 SING N 34 047 C29 2H29 SING N 35 047 C32 C34 SING Y 36 047 C32 H32 SING N 37 047 C34 C36 DOUB Y 38 047 C34 H34 SING N 39 047 C36 C38 SING Y 40 047 C36 H36 SING N 41 047 C38 H38 SING N 42 047 C40 C41 DOUB Y 43 047 C40 C48 SING Y 44 047 C41 C43 SING Y 45 047 C41 H41 SING N 46 047 C43 C45 DOUB Y 47 047 C43 H43 SING N 48 047 C45 C46 SING Y 49 047 C45 C50 SING N 50 047 C46 C48 DOUB Y 51 047 C46 H46 SING N 52 047 C48 H48 SING N 53 047 C50 1H50 SING N 54 047 C50 2H50 SING N 55 047 C50 3H50 SING N 56 # data_061 # _chem_comp.id 061 _chem_comp.name ;2-BUTYL-6-HYDROXY-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-3H-QUINAZOLIN-4-ONE ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C26 H24 N6 O2' _chem_comp.pdbx_synonyms L-159,061 _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 452.515 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 061 N1 . N 0 ? ? ? 1 1 061 N2 . N 0 ? ? ? 1 2 061 N3 . N 0 ? ? ? 1 3 061 N4 . N 0 ? ? ? 1 4 061 C5 . C 0 ? ? ? 1 5 061 C6 . C 0 ? ? ? 1 6 061 C7 . C 0 ? ? ? 1 7 061 C8 . C 0 ? ? ? 1 8 061 C9 . C 0 ? ? ? 1 9 061 C10 . C 0 ? ? ? 1 10 061 C11 . C 0 ? ? ? 1 11 061 C12 . C 0 ? ? ? 1 12 061 C13 . C 0 ? ? ? 1 13 061 C14 . C 0 ? ? ? 1 14 061 C15 . C 0 ? ? ? 1 15 061 C16 . C 0 ? ? ? 1 16 061 C17 . C 0 ? ? ? 1 17 061 C18 . C 0 ? ? ? 1 18 061 N19 . N 0 ? ? ? 1 19 061 C20 . C 0 ? ? ? 1 20 061 C21 . C 0 ? ? ? 1 21 061 C22 . C 0 ? ? ? 1 22 061 C23 . C 0 ? ? ? 1 23 061 C24 . C 0 ? ? ? 1 24 061 N25 . N 0 ? ? ? 1 25 061 C26 . C 0 ? ? ? 1 26 061 C27 . C 0 ? ? ? 1 27 061 C28 . C 0 ? ? ? 1 28 061 C29 . C 0 ? ? ? 1 29 061 O30 . O 0 ? ? ? 1 30 061 C31 . C 0 ? ? ? 1 31 061 C32 . C 0 ? ? ? 1 32 061 C33 . C 0 ? ? ? 1 33 061 O34 . O 0 ? ? ? 1 34 061 HN4 . H 0 ? ? ? 1 35 061 H8 . H 0 ? ? ? 1 36 061 H9 . H 0 ? ? ? 1 37 061 H10 . H 0 ? ? ? 1 38 061 H11 . H 0 ? ? ? 1 39 061 H13 . H 0 ? ? ? 1 40 061 H14 . H 0 ? ? ? 1 41 061 H16 . H 0 ? ? ? 1 42 061 H17 . H 0 ? ? ? 1 43 061 1H18 . H 0 ? ? ? 0 44 061 2H18 . H 0 ? ? ? 0 45 061 1H21 . H 0 ? ? ? 0 46 061 2H21 . H 0 ? ? ? 0 47 061 1H22 . H 0 ? ? ? 0 48 061 2H22 . H 0 ? ? ? 0 49 061 1H23 . H 0 ? ? ? 0 50 061 2H23 . H 0 ? ? ? 0 51 061 1H24 . H 0 ? ? ? 0 52 061 2H24 . H 0 ? ? ? 0 53 061 3H24 . H 0 ? ? ? 0 54 061 H27 . H 0 ? ? ? 1 55 061 H28 . H 0 ? ? ? 1 56 061 HOU . H 0 ? ? ? 1 57 061 H31 . H 0 ? ? ? 1 58 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 061 N1 N2 SING 1 061 N1 C5 DOUB 2 061 N2 N3 DOUB 3 061 N3 N4 SING 4 061 N4 C5 SING 5 061 N4 HN4 SING 6 061 C5 C6 SING 7 061 C6 C7 SING 8 061 C6 C11 DOUB 9 061 C7 C8 DOUB 10 061 C7 C12 SING 11 061 C8 C9 SING 12 061 C8 H8 SING 13 061 C9 C10 DOUB 14 061 C9 H9 SING 15 061 C10 C11 SING 16 061 C10 H10 SING 17 061 C11 H11 SING 18 061 C12 C13 DOUB 19 061 C12 C17 SING 20 061 C13 C14 SING 21 061 C13 H13 SING 22 061 C14 C15 DOUB 23 061 C14 H14 SING 24 061 C15 C16 SING 25 061 C15 C18 SING 26 061 C16 C17 DOUB 27 061 C16 H16 SING 28 061 C17 H17 SING 29 061 C18 N19 SING 30 061 C18 1H18 SING 31 061 C18 2H18 SING 32 061 N19 C20 SING 33 061 N19 C33 SING 34 061 C20 C21 SING 35 061 C20 N25 DOUB 36 061 C21 C22 SING 37 061 C21 1H21 SING 38 061 C21 2H21 SING 39 061 C22 C23 SING 40 061 C22 1H22 SING 41 061 C22 2H22 SING 42 061 C23 C24 SING 43 061 C23 1H23 SING 44 061 C23 2H23 SING 45 061 C24 1H24 SING 46 061 C24 2H24 SING 47 061 C24 3H24 SING 48 061 N25 C26 SING 49 061 C26 C27 DOUB 50 061 C26 C32 SING 51 061 C27 C28 SING 52 061 C27 H27 SING 53 061 C28 C29 DOUB 54 061 C28 H28 SING 55 061 C29 O30 SING 56 061 C29 C31 SING 57 061 O30 HOU SING 58 061 C31 C32 DOUB 59 061 C31 H31 SING 60 061 C32 C33 SING 61 061 C33 O34 DOUB 62 # data_062 # _chem_comp.id 062 _chem_comp.name ;3-AZA-9-HYDROXY-9-FLUORENYLCARBONYL-L-PROLYL-2-AMINOMETHYL-5-CHLOROBENZYLAMIDE, N-OXIDE ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C26 H25 N4 O4 CL1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 492.961 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 062 N1 . N 1 21.697 -15.284 24.650 1 1 062 C2 . C 0 21.532 -16.318 23.691 1 2 062 C3 . C 0 20.195 -16.478 23.192 1 3 062 C4 . C 0 19.209 -15.580 23.691 1 4 062 C5 . C 0 19.394 -14.558 24.702 1 5 062 C6 . C 0 20.730 -14.429 25.222 1 6 062 C10 . C 0 19.544 -17.374 22.224 1 7 062 C11 . C 0 18.141 -17.004 22.173 1 8 062 C12 . C 0 17.885 -15.779 23.008 1 9 062 C13 . C 0 20.005 -18.470 21.307 1 10 062 C14 . C 0 19.003 -19.076 20.407 1 11 062 C15 . C 0 17.578 -18.666 20.352 1 12 062 C16 . C 0 17.155 -17.603 21.272 1 13 062 O21 . O 0 16.968 -16.054 24.021 1 14 062 C22 . C 0 17.468 -14.488 22.219 1 15 062 N23 . N 0 18.165 -14.000 21.153 1 16 062 C24 . C 0 17.573 -12.815 20.456 1 17 062 C25 . C 0 18.275 -12.782 19.093 1 18 062 C26 . C 0 19.640 -13.126 19.653 1 19 062 C27 . C 0 19.476 -14.342 20.541 1 20 062 C34 . C 0 16.052 -12.782 20.295 1 21 062 N36 . N 0 15.455 -11.590 20.494 1 22 062 C37 . C 0 14.011 -11.466 20.223 1 23 062 C38 . C 0 13.164 -11.415 21.463 1 24 062 C41 . C 0 13.176 -10.186 22.189 1 25 062 C42 . C 0 12.268 -10.107 23.310 1 26 062 C43 . C 0 11.373 -11.180 23.685 1 27 062 C44 . C 0 11.386 -12.427 22.955 1 28 062 C45 . C 0 12.303 -12.501 21.847 1 29 062 CL1 . CL 0 12.283 -8.650 24.306 0 30 062 C53 . C 0 12.276 -13.769 21.011 1 31 062 N54 . N 0 13.225 -14.773 21.490 1 32 062 O60 . O -1 22.883 -14.935 24.998 1 33 062 O63 . O 0 16.462 -13.890 22.594 1 34 062 O64 . O 0 15.432 -13.801 20.002 1 35 062 H2 . H 0 ? ? ? 1 36 062 H5 . H 0 ? ? ? 1 37 062 H6 . H 0 ? ? ? 1 38 062 H13 . H 0 ? ? ? 1 39 062 H14 . H 0 ? ? ? 1 40 062 H15 . H 0 ? ? ? 1 41 062 H16 . H 0 ? ? ? 1 42 062 H21 . H 0 ? ? ? 1 43 062 H24 . H 0 ? ? ? 1 44 062 1H25 . H 0 ? ? ? 0 45 062 2H25 . H 0 ? ? ? 0 46 062 1H26 . H 0 ? ? ? 0 47 062 2H26 . H 0 ? ? ? 0 48 062 1H27 . H 0 ? ? ? 0 49 062 2H27 . H 0 ? ? ? 0 50 062 H36 . H 0 ? ? ? 1 51 062 1H37 . H 0 ? ? ? 0 52 062 2H37 . H 0 ? ? ? 0 53 062 H41 . H 0 ? ? ? 1 54 062 H43 . H 0 ? ? ? 1 55 062 H44 . H 0 ? ? ? 1 56 062 1H53 . H 0 ? ? ? 0 57 062 2H53 . H 0 ? ? ? 0 58 062 1H54 . H 0 ? ? ? 0 59 062 2H54 . H 0 ? ? ? 0 60 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 062 N1 C2 DOUB 1 062 N1 C6 SING 2 062 N1 O60 SING 3 062 C2 C3 SING 4 062 C2 H2 SING 5 062 C3 C4 DOUB 6 062 C3 C10 SING 7 062 C4 C5 SING 8 062 C4 C12 SING 9 062 C5 C6 DOUB 10 062 C5 H5 SING 11 062 C6 H6 SING 12 062 C10 C11 DOUB 13 062 C10 C13 SING 14 062 C11 C12 SING 15 062 C11 C16 SING 16 062 C12 O21 SING 17 062 C12 C22 SING 18 062 C13 C14 DOUB 19 062 C13 H13 SING 20 062 C14 C15 SING 21 062 C14 H14 SING 22 062 C15 C16 DOUB 23 062 C15 H15 SING 24 062 C16 H16 SING 25 062 O21 H21 SING 26 062 C22 N23 SING 27 062 C22 O63 DOUB 28 062 N23 C24 SING 29 062 N23 C27 SING 30 062 C24 C25 SING 31 062 C24 C34 SING 32 062 C24 H24 SING 33 062 C25 C26 SING 34 062 C25 1H25 SING 35 062 C25 2H25 SING 36 062 C26 C27 SING 37 062 C26 1H26 SING 38 062 C26 2H26 SING 39 062 C27 1H27 SING 40 062 C27 2H27 SING 41 062 C34 N36 SING 42 062 C34 O64 DOUB 43 062 N36 C37 SING 44 062 N36 H36 SING 45 062 C37 C38 SING 46 062 C37 1H37 SING 47 062 C37 2H37 SING 48 062 C38 C41 AROM 49 062 C38 C45 AROM 50 062 C41 C42 AROM 51 062 C41 H41 SING 52 062 C42 C43 AROM 53 062 C42 CL1 SING 54 062 C43 C44 AROM 55 062 C43 H43 SING 56 062 C44 C45 AROM 57 062 C44 H44 SING 58 062 C45 C53 SING 59 062 C53 N54 SING 60 062 C53 1H53 SING 61 062 C53 2H53 SING 62 062 N54 1H54 SING 63 062 N54 2H54 SING 64 # data_072 # _chem_comp.id 072 _chem_comp.name (+/-)(2S,5S)-3-(4-(4-CARBOXYPHENYL)BUTYL)-2-HEPTYL-4-OXO-5-THIAZOLIDINE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C37 H46 N2 O4 S1' _chem_comp.pdbx_synonyms 'THIAZOLIDINONE; GW0072' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 614.841 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 072 S1B . S 0 ? ? ? 1 1 072 C1A . C 0 ? ? ? 1 2 072 C1B . C 0 ? ? ? 1 3 072 O1A . O 0 ? ? ? 1 4 072 C1C . C 0 ? ? ? 1 5 072 C1D . C 0 ? ? ? 1 6 072 O1D . O 0 ? ? ? 1 7 072 C2A . C 0 ? ? ? 1 8 072 C2B . C 0 ? ? ? 1 9 072 C2C . C 0 ? ? ? 1 10 072 C2D . C 0 ? ? ? 1 11 072 C2E . C 0 ? ? ? 1 12 072 C2F . C 0 ? ? ? 1 13 072 C2G . C 0 ? ? ? 1 14 072 C2H . C 0 ? ? ? 1 15 072 N3A . N 0 ? ? ? 1 16 072 C3B . C 0 ? ? ? 1 17 072 C3C . C 0 ? ? ? 1 18 072 C3D . C 0 ? ? ? 1 19 072 C3E . C 0 ? ? ? 1 20 072 C3F . C 0 ? ? ? 1 21 072 C3G . C 0 ? ? ? 1 22 072 C3H . C 0 ? ? ? 1 23 072 C3I . C 0 ? ? ? 1 24 072 C3J . C 0 ? ? ? 1 25 072 C3K . C 0 ? ? ? 1 26 072 C3L . C 0 ? ? ? 1 27 072 O3M . O 0 ? ? ? 1 28 072 O3N . O 0 ? ? ? 1 29 072 N4A . N 0 ? ? ? 1 30 072 C4B . C 0 ? ? ? 1 31 072 C4C . C 0 ? ? ? 1 32 072 C4E . C 0 ? ? ? 1 33 072 C4D . C 0 ? ? ? 1 34 072 C4G . C 0 ? ? ? 1 35 072 C4F . C 0 ? ? ? 1 36 072 C4H . C 0 ? ? ? 1 37 072 C5B . C 0 ? ? ? 1 38 072 C5C . C 0 ? ? ? 1 39 072 C5D . C 0 ? ? ? 1 40 072 C5E . C 0 ? ? ? 1 41 072 C5F . C 0 ? ? ? 1 42 072 C5G . C 0 ? ? ? 1 43 072 C5H . C 0 ? ? ? 1 44 072 H1B . H 0 ? ? ? 1 45 072 1H1C . H 0 ? ? ? 0 46 072 2H1C . H 0 ? ? ? 0 47 072 H2A . H 0 ? ? ? 1 48 072 1H2B . H 0 ? ? ? 0 49 072 2H2B . H 0 ? ? ? 0 50 072 1H2C . H 0 ? ? ? 0 51 072 2H2C . H 0 ? ? ? 0 52 072 1H2D . H 0 ? ? ? 0 53 072 2H2D . H 0 ? ? ? 0 54 072 1H2E . H 0 ? ? ? 0 55 072 2H2E . H 0 ? ? ? 0 56 072 1H2F . H 0 ? ? ? 0 57 072 2H2F . H 0 ? ? ? 0 58 072 1H2G . H 0 ? ? ? 0 59 072 2H2G . H 0 ? ? ? 0 60 072 1H2H . H 0 ? ? ? 0 61 072 2H2H . H 0 ? ? ? 0 62 072 3H2H . H 0 ? ? ? 0 63 072 1H3B . H 0 ? ? ? 0 64 072 2H3B . H 0 ? ? ? 0 65 072 1H3C . H 0 ? ? ? 0 66 072 2H3C . H 0 ? ? ? 0 67 072 1H3D . H 0 ? ? ? 0 68 072 2H3D . H 0 ? ? ? 0 69 072 1H3E . H 0 ? ? ? 0 70 072 2H3E . H 0 ? ? ? 0 71 072 H3G . H 0 ? ? ? 1 72 072 H3H . H 0 ? ? ? 1 73 072 H3I . H 0 ? ? ? 1 74 072 H3J . H 0 ? ? ? 1 75 072 3HOM . H 0 ? ? ? 0 76 072 1H4B . H 0 ? ? ? 0 77 072 2H4B . H 0 ? ? ? 0 78 072 H4D . H 0 ? ? ? 1 79 072 H4E . H 0 ? ? ? 1 80 072 H4F . H 0 ? ? ? 1 81 072 H4G . H 0 ? ? ? 1 82 072 H4H . H 0 ? ? ? 1 83 072 1H5B . H 0 ? ? ? 0 84 072 2H5B . H 0 ? ? ? 0 85 072 H5D . H 0 ? ? ? 1 86 072 H5E . H 0 ? ? ? 1 87 072 H5F . H 0 ? ? ? 1 88 072 H5G . H 0 ? ? ? 1 89 072 H5H . H 0 ? ? ? 1 90 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 072 S1B C1B SING 1 072 S1B C2A SING 2 072 C1A C1B SING 3 072 C1A O1A DOUB 4 072 C1A N3A SING 5 072 C1B C1C SING 6 072 C1B H1B SING 7 072 C1C C1D SING 8 072 C1C 1H1C SING 9 072 C1C 2H1C SING 10 072 C1D O1D DOUB 11 072 C1D N4A SING 12 072 C2A C2B SING 13 072 C2A N3A SING 14 072 C2A H2A SING 15 072 C2B C2C SING 16 072 C2B 1H2B SING 17 072 C2B 2H2B SING 18 072 C2C C2D SING 19 072 C2C 1H2C SING 20 072 C2C 2H2C SING 21 072 C2D C2E SING 22 072 C2D 1H2D SING 23 072 C2D 2H2D SING 24 072 C2E C2F SING 25 072 C2E 1H2E SING 26 072 C2E 2H2E SING 27 072 C2F C2G SING 28 072 C2F 1H2F SING 29 072 C2F 2H2F SING 30 072 C2G C2H SING 31 072 C2G 1H2G SING 32 072 C2G 2H2G SING 33 072 C2H 1H2H SING 34 072 C2H 2H2H SING 35 072 C2H 3H2H SING 36 072 N3A C3B SING 37 072 C3B C3C SING 38 072 C3B 1H3B SING 39 072 C3B 2H3B SING 40 072 C3C C3D SING 41 072 C3C 1H3C SING 42 072 C3C 2H3C SING 43 072 C3D C3E SING 44 072 C3D 1H3D SING 45 072 C3D 2H3D SING 46 072 C3E C3F SING 47 072 C3E 1H3E SING 48 072 C3E 2H3E SING 49 072 C3F C3G DOUB 50 072 C3F C3H SING 51 072 C3G C3I SING 52 072 C3G H3G SING 53 072 C3H C3J DOUB 54 072 C3H H3H SING 55 072 C3I C3K DOUB 56 072 C3I H3I SING 57 072 C3J C3K SING 58 072 C3J H3J SING 59 072 C3K C3L SING 60 072 C3L O3M SING 61 072 C3L O3N DOUB 62 072 O3M 3HOM SING 63 072 N4A C4B SING 64 072 N4A C5B SING 65 072 C4B C4C SING 66 072 C4B 1H4B SING 67 072 C4B 2H4B SING 68 072 C4C C4E DOUB 69 072 C4C C4D SING 70 072 C4E C4G SING 71 072 C4E H4E SING 72 072 C4D C4F DOUB 73 072 C4D H4D SING 74 072 C4G C4H DOUB 75 072 C4G H4G SING 76 072 C4F C4H SING 77 072 C4F H4F SING 78 072 C4H H4H SING 79 072 C5B C5C SING 80 072 C5B 1H5B SING 81 072 C5B 2H5B SING 82 072 C5C C5D DOUB 83 072 C5C C5E SING 84 072 C5D C5F SING 85 072 C5D H5D SING 86 072 C5E C5G DOUB 87 072 C5E H5E SING 88 072 C5F C5H DOUB 89 072 C5F H5F SING 90 072 C5G C5H SING 91 072 C5G H5G SING 92 072 C5H H5H SING 93 # data_073 # _chem_comp.id 073 _chem_comp.name ;(4-{(2S,4E)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-[4-(METHOXYCARBONYL)PHENYL]-5-PHENYLPENT-4-ENYL}PHENYL)(DIFLUORO)METHYLPHOSPHONIC ACID ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C32 H28 N3 O5 F2 P1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 603.561 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 073 O71 . O 0 7.372 48.457 12.436 1 1 073 C65 . C 0 8.226 47.734 12.924 1 2 073 O66 . O 0 9.601 47.903 12.481 1 3 073 C67 . C 0 9.924 48.524 11.227 1 4 073 C58 . C 0 7.877 46.644 13.919 1 5 073 C57 . C 0 6.543 46.411 14.291 1 6 073 C56 . C 0 6.242 45.388 15.189 1 7 073 C59 . C 0 8.898 45.852 14.443 1 8 073 C60 . C 0 8.602 44.826 15.345 1 9 073 C55 . C 0 7.268 44.591 15.717 1 10 073 C11 . C 0 6.927 43.466 16.665 1 11 073 N12 . N 0 5.863 42.608 16.016 1 12 073 N23 . N 0 4.850 42.045 16.787 1 13 073 N22 . N 0 4.092 41.327 15.868 1 14 073 C18 . C 0 4.644 41.438 14.633 1 15 073 C17 . C 0 4.250 40.899 13.409 1 16 073 C19 . C 0 5.776 42.255 14.711 1 17 073 C20 . C 0 6.512 42.523 13.542 1 18 073 C21 . C 0 6.112 41.987 12.316 1 19 073 C16 . C 0 4.974 41.170 12.245 1 20 073 C13 . C 0 6.372 44.089 17.971 1 21 073 C2 . C 0 7.330 44.874 18.845 1 22 073 C3 . C 0 8.083 44.217 19.823 1 23 073 C4 . C 0 8.947 44.925 20.653 1 24 073 C5 . C 0 9.044 46.318 20.531 1 25 073 C28 . C 0 9.992 47.082 21.411 1 26 073 F30 . F 0 11.034 46.275 21.551 1 27 073 P31 . P 0 9.356 47.571 23.088 1 28 073 O34 . O 0 8.260 48.583 22.899 1 29 073 O33 . O 0 8.802 46.293 23.631 1 30 073 O32 . O 0 10.618 48.071 23.741 1 31 073 F29 . F 0 10.377 48.191 20.787 1 32 073 C6 . C 0 8.300 46.973 19.547 1 33 073 C1 . C 0 7.429 46.270 18.715 1 34 073 C37 . C 0 8.135 42.536 16.874 1 35 073 C38 . C 0 7.822 41.291 17.704 1 36 073 C41 . C 0 8.642 40.907 18.697 1 37 073 C43 . C 0 8.380 39.687 19.513 1 38 073 C49 . C 0 7.109 39.085 19.550 1 39 073 C48 . C 0 6.884 37.938 20.317 1 40 073 C47 . C 0 7.931 37.387 21.051 1 41 073 C46 . C 0 9.194 37.988 21.023 1 42 073 C45 . C 0 9.418 39.126 20.243 1 43 073 1H67 . H 0 ? ? ? 0 44 073 2H67 . H 0 ? ? ? 0 45 073 3H67 . H 0 ? ? ? 0 46 073 H57 . H 0 ? ? ? 1 47 073 H56 . H 0 ? ? ? 1 48 073 H60 . H 0 ? ? ? 1 49 073 H59 . H 0 ? ? ? 1 50 073 1H37 . H 0 ? ? ? 0 51 073 2H37 . H 0 ? ? ? 0 52 073 H38 . H 0 ? ? ? 1 53 073 H41 . H 0 ? ? ? 1 54 073 H45 . H 0 ? ? ? 1 55 073 H46 . H 0 ? ? ? 1 56 073 H47 . H 0 ? ? ? 1 57 073 H48 . H 0 ? ? ? 1 58 073 H49 . H 0 ? ? ? 1 59 073 1H13 . H 0 ? ? ? 0 60 073 2H13 . H 0 ? ? ? 0 61 073 H3 . H 0 ? ? ? 1 62 073 H4 . H 0 ? ? ? 1 63 073 H6 . H 0 ? ? ? 1 64 073 H1 . H 0 ? ? ? 1 65 073 H34 . H 0 ? ? ? 1 66 073 H32 . H 0 ? ? ? 1 67 073 H17 . H 0 ? ? ? 1 68 073 H16 . H 0 ? ? ? 1 69 073 H21 . H 0 ? ? ? 1 70 073 H20 . H 0 ? ? ? 1 71 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 073 O71 C65 DOUB 1 073 C65 O66 SING 2 073 C65 C58 SING 3 073 O66 C67 SING 4 073 C67 1H67 SING 5 073 C67 2H67 SING 6 073 C67 3H67 SING 7 073 C58 C57 DOUB 8 073 C58 C59 SING 9 073 C57 C56 SING 10 073 C57 H57 SING 11 073 C56 C55 DOUB 12 073 C56 H56 SING 13 073 C59 C60 DOUB 14 073 C59 H59 SING 15 073 C60 C55 SING 16 073 C60 H60 SING 17 073 C55 C11 SING 18 073 C11 C37 SING 19 073 C11 C13 SING 20 073 C11 N12 SING 21 073 N12 N23 SING 22 073 N12 C19 SING 23 073 N23 N22 DOUB 24 073 N22 C18 SING 25 073 C18 C17 SING 26 073 C18 C19 DOUB 27 073 C17 C16 DOUB 28 073 C17 H17 SING 29 073 C19 C20 SING 30 073 C20 C21 DOUB 31 073 C20 H20 SING 32 073 C21 C16 SING 33 073 C21 H21 SING 34 073 C16 H16 SING 35 073 C13 C2 SING 36 073 C13 1H13 SING 37 073 C13 2H13 SING 38 073 C2 C3 DOUB 39 073 C2 C1 SING 40 073 C3 C4 SING 41 073 C3 H3 SING 42 073 C4 C5 DOUB 43 073 C4 H4 SING 44 073 C5 C6 SING 45 073 C5 C28 SING 46 073 C28 F30 SING 47 073 C28 F29 SING 48 073 C28 P31 SING 49 073 P31 O34 SING 50 073 P31 O33 DOUB 51 073 P31 O32 SING 52 073 O34 H34 SING 53 073 O32 H32 SING 54 073 C6 C1 DOUB 55 073 C6 H6 SING 56 073 C1 H1 SING 57 073 C37 C38 SING 58 073 C37 1H37 SING 59 073 C37 2H37 SING 60 073 C38 C41 DOUB 61 073 C38 H38 SING 62 073 C41 C43 SING 63 073 C41 H41 SING 64 073 C43 C45 DOUB 65 073 C43 C49 SING 66 073 C49 C48 DOUB 67 073 C49 H49 SING 68 073 C48 C47 SING 69 073 C48 H48 SING 70 073 C47 C46 DOUB 71 073 C47 H47 SING 72 073 C46 C45 SING 73 073 C46 H46 SING 74 073 C45 H45 SING 75 # data_074 # _chem_comp.id 074 _chem_comp.name [PROPYLAMINO-3-HYDROXY-BUTAN-1,4-DIONYL]-ISOLEUCYL-PROLINE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C18 H31 N3 O6' _chem_comp.pdbx_synonyms ;CA-074; [N-(L-3-TRANS-PROPYLCARBAMOYL-OXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-PROLINE] ; _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 385.459 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 074 C1 . C 0 ? ? ? 1 1 074 C2 . C 0 ? ? ? 1 2 074 C3 . C 0 ? ? ? 1 3 074 N1 . N 0 ? ? ? 1 4 074 C4 . C 0 ? ? ? 1 5 074 O1 . O 0 ? ? ? 1 6 074 C5 . C 0 ? ? ? 1 7 074 C6 . C 0 ? ? ? 1 8 074 O2 . O 0 ? ? ? 1 9 074 C7 . C 0 ? ? ? 1 10 074 O3 . O 0 ? ? ? 1 11 074 N2 . N 0 ? ? ? 1 12 074 C8 . C 0 ? ? ? 1 13 074 C9 . C 0 ? ? ? 1 14 074 C10 . C 0 ? ? ? 1 15 074 C11 . C 0 ? ? ? 1 16 074 C12 . C 0 ? ? ? 1 17 074 C13 . C 0 ? ? ? 1 18 074 O4 . O 0 ? ? ? 1 19 074 N3 . N 0 ? ? ? 1 20 074 C14 . C 0 ? ? ? 1 21 074 C15 . C 0 ? ? ? 1 22 074 C16 . C 0 ? ? ? 1 23 074 C17 . C 0 ? ? ? 1 24 074 C18 . C 0 ? ? ? 1 25 074 O . O 0 ? ? ? 1 26 074 OT . O 0 ? ? ? 1 27 074 1H17 . H 0 ? ? ? 0 28 074 1H16 . H 0 ? ? ? 0 29 074 2H16 . H 0 ? ? ? 0 30 074 1H15 . H 0 ? ? ? 0 31 074 2H15 . H 0 ? ? ? 0 32 074 1H14 . H 0 ? ? ? 0 33 074 2H14 . H 0 ? ? ? 0 34 074 1H10 . H 0 ? ? ? 0 35 074 2H10 . H 0 ? ? ? 0 36 074 3H10 . H 0 ? ? ? 0 37 074 1H11 . H 0 ? ? ? 0 38 074 2H11 . H 0 ? ? ? 0 39 074 1H12 . H 0 ? ? ? 0 40 074 2H12 . H 0 ? ? ? 0 41 074 3H12 . H 0 ? ? ? 0 42 074 HXT . H 0 ? ? ? 1 43 074 1H8 . H 0 ? ? ? 0 44 074 1H9 . H 0 ? ? ? 0 45 074 1H6 . H 0 ? ? ? 0 46 074 2H6 . H 0 ? ? ? 0 47 074 1H5 . H 0 ? ? ? 0 48 074 1H3 . H 0 ? ? ? 0 49 074 2H3 . H 0 ? ? ? 0 50 074 1H2 . H 0 ? ? ? 0 51 074 2H2 . H 0 ? ? ? 0 52 074 1H1 . H 0 ? ? ? 0 53 074 2H1 . H 0 ? ? ? 0 54 074 3H1 . H 0 ? ? ? 0 55 074 1HN2 . H 0 ? ? ? 0 56 074 1HO2 . H 0 ? ? ? 0 57 074 1HN1 . H 0 ? ? ? 0 58 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 074 C1 C2 SING 1 074 C1 1H1 SING 2 074 C1 2H1 SING 3 074 C1 3H1 SING 4 074 C2 C3 SING 5 074 C2 1H2 SING 6 074 C2 2H2 SING 7 074 C3 N1 SING 8 074 C3 1H3 SING 9 074 C3 2H3 SING 10 074 N1 C4 SING 11 074 N1 1HN1 SING 12 074 C4 O1 DOUB 13 074 C4 C5 SING 14 074 C5 C6 SING 15 074 C5 O2 SING 16 074 C5 1H5 SING 17 074 C6 C7 SING 18 074 C6 1H6 SING 19 074 C6 2H6 SING 20 074 O2 1HO2 SING 21 074 C7 O3 DOUB 22 074 C7 N2 SING 23 074 N2 C8 SING 24 074 N2 1HN2 SING 25 074 C8 C9 SING 26 074 C8 C13 SING 27 074 C8 1H8 SING 28 074 C9 C10 SING 29 074 C9 C11 SING 30 074 C9 1H9 SING 31 074 C10 1H10 SING 32 074 C10 2H10 SING 33 074 C10 3H10 SING 34 074 C11 C12 SING 35 074 C11 1H11 SING 36 074 C11 2H11 SING 37 074 C12 1H12 SING 38 074 C12 2H12 SING 39 074 C12 3H12 SING 40 074 C13 O4 DOUB 41 074 C13 N3 SING 42 074 N3 C14 SING 43 074 N3 C17 SING 44 074 C14 C15 SING 45 074 C14 1H14 SING 46 074 C14 2H14 SING 47 074 C15 C16 SING 48 074 C15 1H15 SING 49 074 C15 2H15 SING 50 074 C16 C17 SING 51 074 C16 1H16 SING 52 074 C16 2H16 SING 53 074 C17 C18 SING 54 074 C17 1H17 SING 55 074 C18 O DOUB 56 074 C18 OT SING 57 074 OT HXT SING 58 # data_075 # _chem_comp.id 075 _chem_comp.name ;(4R)-N-[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]-3-[(2S,3S)-2-HYDROXY-3-{[(2R)-2-{[(ISOQUINOLIN-5-YLOXY)ACETYL]AMINO}-3-(METHYLSULFONYL)PROPANOYL]AMINO}-4-PHENYLBUTANOYL]-5,5-DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXAMIDE ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C40 H45 N5 O9 S2' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 803.944 _chem_comp.formula_weight ? # _pdbx_chem_comp_descriptor.comp_id 075 _pdbx_chem_comp_descriptor.type SMILES _pdbx_chem_comp_descriptor.descriptor ;CC1([C@H](N(CS1)C(=O)[C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](CS(=O)(=O)C)NC(=O)COc3cccc4c3ccnc4)O)C(=O)N[C@H]5c6ccccc6C[C@H]5O)C ; _pdbx_chem_comp_descriptor.program OpenEye _pdbx_chem_comp_descriptor.program_version 1.4.0 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_ordinal 075 O4 . O 0 10.034 -19.724 -17.120 1 N 1 075 C20 . C 0 10.027 -18.722 -17.854 1 N 2 075 N4 . N 0 9.372 -17.585 -17.596 1 N 3 075 C31 . C 0 8.526 -17.441 -16.425 1 N 4 075 C32 . C 0 9.153 -16.835 -15.246 1 Y 5 075 C33 . C 0 10.416 -17.118 -14.736 1 Y 6 075 C34 . C 0 10.814 -16.418 -13.592 1 Y 7 075 C38 . C 0 9.945 -15.473 -13.028 1 Y 8 075 C37 . C 0 8.671 -15.212 -13.551 1 Y 9 075 C36 . C 0 8.295 -15.926 -14.678 1 Y 10 075 C39 . C 0 6.988 -15.810 -15.440 1 N 11 075 C35 . C 0 7.406 -16.444 -16.767 1 N 12 075 O7 . O 0 7.891 -15.388 -17.625 1 N 13 075 C17 . C 0 10.788 -18.690 -19.153 1 N 14 075 C18 . C 0 9.926 -19.240 -20.301 1 N 15 075 C29 . C 0 10.310 -18.552 -21.592 1 N 16 075 C30 . C 0 8.411 -19.110 -20.145 1 N 17 075 S1 . S 0 10.364 -20.929 -20.342 1 N 18 075 C19 . C 0 12.015 -20.725 -19.781 1 N 19 075 N3 . N 0 12.051 -19.431 -19.076 1 N 20 075 C16 . C 0 13.095 -18.908 -18.415 1 N 21 075 O3 . O 0 13.046 -17.859 -17.783 1 N 22 075 C14 . C 0 14.383 -19.682 -18.476 1 N 23 075 O1 . O 0 15.498 -18.789 -18.570 1 N 24 075 C13 . C 0 14.516 -20.585 -17.256 1 N 25 075 C15 . C 0 15.067 -19.819 -16.053 1 N 26 075 C22 . C 0 15.333 -20.810 -14.963 1 Y 27 075 C23 . C 0 16.658 -21.060 -14.597 1 Y 28 075 C24 . C 0 16.931 -21.987 -13.594 1 Y 29 075 C25 . C 0 15.877 -22.642 -12.957 1 Y 30 075 C26 . C 0 14.553 -22.388 -13.325 1 Y 31 075 C27 . C 0 14.267 -21.472 -14.337 1 Y 32 075 N2 . N 0 15.501 -21.597 -17.644 1 N 33 075 C12 . C 0 15.157 -22.816 -18.088 1 N 34 075 O5 . O 0 13.992 -23.192 -18.193 1 N 35 075 C21 . C 0 16.324 -23.710 -18.445 1 N 36 075 C11 . C 0 15.944 -24.976 -19.237 1 N 37 075 S . S 0 17.191 -25.679 -20.117 1 N 38 075 O8 . O 0 17.975 -24.680 -20.793 1 N 39 075 C28 . C 0 18.146 -26.596 -19.098 1 N 40 075 O6 . O 0 16.647 -26.534 -21.119 1 N 41 075 N1 . N 0 16.977 -24.151 -17.221 1 N 42 075 C10 . C 0 18.254 -23.869 -16.985 1 N 43 075 O2 . O 0 18.952 -23.253 -17.765 1 N 44 075 C9 . C 0 18.885 -24.362 -15.697 1 N 45 075 O . O 0 17.929 -24.777 -14.725 1 N 46 075 C5 . C 0 18.343 -25.160 -13.473 1 Y 47 075 C2 . C 0 17.472 -25.834 -12.625 1 Y 48 075 C1 . C 0 16.168 -26.138 -13.006 1 Y 49 075 C3 . C 0 17.896 -26.219 -11.352 1 Y 50 075 C4 . C 0 17.011 -26.907 -10.515 1 Y 51 075 N . N 0 15.764 -27.194 -10.923 1 Y 52 075 C . C 0 15.320 -26.824 -12.137 1 Y 53 075 C8 . C 0 19.193 -25.925 -10.927 1 Y 54 075 C7 . C 0 20.070 -25.234 -11.763 1 Y 55 075 C6 . C 0 19.640 -24.856 -13.041 1 Y 56 075 HN4 . H 0 9.467 -16.814 -18.226 1 N 57 075 H31 . H 0 8.224 -18.471 -16.184 1 N 58 075 H33 . H 0 11.062 -17.847 -15.203 1 N 59 075 H34 . H 0 11.781 -16.604 -13.148 1 N 60 075 H38 . H 0 10.270 -14.925 -12.156 1 N 61 075 H37 . H 0 8.012 -14.487 -13.096 1 N 62 075 1H39 . H 0 6.649 -14.769 -15.551 0 N 63 075 2H39 . H 0 6.124 -16.285 -14.952 0 N 64 075 H35 . H 0 6.584 -16.961 -17.283 1 N 65 075 HO7 . H 0 7.997 -14.591 -17.118 1 N 66 075 H17 . H 0 11.032 -17.636 -19.354 1 N 67 075 1H29 . H 0 10.403 -17.470 -21.418 0 N 68 075 2H29 . H 0 11.272 -18.950 -21.947 0 N 69 075 3H29 . H 0 9.534 -18.736 -22.350 0 N 70 075 1H30 . H 0 8.153 -19.079 -19.076 0 N 71 075 2H30 . H 0 8.071 -18.184 -20.631 0 N 72 075 3H30 . H 0 7.919 -19.974 -20.615 0 N 73 075 1H19 . H 0 12.297 -21.543 -19.102 0 N 74 075 2H19 . H 0 12.727 -20.744 -20.619 0 N 75 075 H14 . H 0 14.372 -20.315 -19.376 1 N 76 075 HO1 . H 0 15.670 -18.591 -19.483 1 N 77 075 H13 . H 0 13.539 -21.001 -16.968 1 N 78 075 1H15 . H 0 15.999 -19.303 -16.329 0 N 79 075 2H15 . H 0 14.343 -19.063 -15.716 0 N 80 075 H23 . H 0 17.465 -20.538 -15.089 1 N 81 075 H24 . H 0 17.952 -22.197 -13.311 1 N 82 075 H25 . H 0 16.086 -23.353 -12.171 1 N 83 075 H26 . H 0 13.747 -22.904 -12.823 1 N 84 075 H27 . H 0 13.247 -21.277 -14.632 1 N 85 075 HN2 . H 0 16.472 -21.370 -17.575 1 N 86 075 H21 . H 0 16.975 -23.100 -19.088 1 N 87 075 1H11 . H 0 15.153 -24.697 -19.949 0 N 88 075 2H11 . H 0 15.637 -25.723 -18.490 0 N 89 075 1H28 . H 0 19.112 -26.798 -19.583 0 N 90 075 2H28 . H 0 18.314 -26.046 -18.160 0 N 91 075 3H28 . H 0 17.640 -27.548 -18.880 0 N 92 075 HN1 . H 0 16.456 -24.675 -16.547 1 N 93 075 1H9 . H 0 19.528 -25.222 -15.936 0 N 94 075 2H9 . H 0 19.449 -23.522 -15.265 0 N 95 075 H1 . H 0 15.811 -25.841 -13.981 1 N 96 075 H4 . H 0 17.334 -27.211 -9.530 1 N 97 075 H . H 0 14.309 -27.057 -12.438 1 N 98 075 H8 . H 0 19.519 -26.234 -9.945 1 N 99 075 H7 . H 0 21.068 -24.993 -11.429 1 N 100 075 H6 . H 0 20.314 -24.326 -13.698 1 N 101 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_ordinal 075 O4 C20 DOUB N 1 075 C20 C17 SING N 2 075 C20 N4 SING N 3 075 N4 C31 SING N 4 075 N4 HN4 SING N 5 075 C31 C35 SING N 6 075 C31 C32 SING N 7 075 C31 H31 SING N 8 075 C32 C33 DOUB Y 9 075 C32 C36 SING Y 10 075 C33 C34 SING Y 11 075 C33 H33 SING N 12 075 C34 C38 DOUB Y 13 075 C34 H34 SING N 14 075 C38 C37 SING Y 15 075 C38 H38 SING N 16 075 C37 C36 DOUB Y 17 075 C37 H37 SING N 18 075 C36 C39 SING N 19 075 C39 C35 SING N 20 075 C39 1H39 SING N 21 075 C39 2H39 SING N 22 075 C35 O7 SING N 23 075 C35 H35 SING N 24 075 O7 HO7 SING N 25 075 C17 C18 SING N 26 075 C17 N3 SING N 27 075 C17 H17 SING N 28 075 C18 C29 SING N 29 075 C18 S1 SING N 30 075 C18 C30 SING N 31 075 C29 1H29 SING N 32 075 C29 2H29 SING N 33 075 C29 3H29 SING N 34 075 C30 1H30 SING N 35 075 C30 2H30 SING N 36 075 C30 3H30 SING N 37 075 S1 C19 SING N 38 075 C19 N3 SING N 39 075 C19 1H19 SING N 40 075 C19 2H19 SING N 41 075 N3 C16 SING N 42 075 C16 C14 SING N 43 075 C16 O3 DOUB N 44 075 C14 O1 SING N 45 075 C14 C13 SING N 46 075 C14 H14 SING N 47 075 O1 HO1 SING N 48 075 C13 N2 SING N 49 075 C13 C15 SING N 50 075 C13 H13 SING N 51 075 C15 C22 SING N 52 075 C15 1H15 SING N 53 075 C15 2H15 SING N 54 075 C22 C23 DOUB Y 55 075 C22 C27 SING Y 56 075 C23 C24 SING Y 57 075 C23 H23 SING N 58 075 C24 C25 DOUB Y 59 075 C24 H24 SING N 60 075 C25 C26 SING Y 61 075 C25 H25 SING N 62 075 C26 C27 DOUB Y 63 075 C26 H26 SING N 64 075 C27 H27 SING N 65 075 N2 C12 SING N 66 075 N2 HN2 SING N 67 075 C12 C21 SING N 68 075 C12 O5 DOUB N 69 075 C21 C11 SING N 70 075 C21 N1 SING N 71 075 C21 H21 SING N 72 075 C11 S SING N 73 075 C11 1H11 SING N 74 075 C11 2H11 SING N 75 075 S O6 DOUB N 76 075 S O8 DOUB N 77 075 S C28 SING N 78 075 C28 1H28 SING N 79 075 C28 2H28 SING N 80 075 C28 3H28 SING N 81 075 N1 C10 SING N 82 075 N1 HN1 SING N 83 075 C10 O2 DOUB N 84 075 C10 C9 SING N 85 075 C9 O SING N 86 075 C9 1H9 SING N 87 075 C9 2H9 SING N 88 075 O C5 SING N 89 075 C5 C6 DOUB Y 90 075 C5 C2 SING Y 91 075 C2 C1 DOUB Y 92 075 C2 C3 SING Y 93 075 C1 C SING Y 94 075 C1 H1 SING N 95 075 C3 C8 SING Y 96 075 C3 C4 DOUB Y 97 075 C4 N SING Y 98 075 C4 H4 SING N 99 075 N C DOUB Y 100 075 C H SING N 101 075 C8 C7 DOUB Y 102 075 C8 H8 SING N 103 075 C7 C6 SING Y 104 075 C7 H7 SING N 105 075 C6 H6 SING N 106 # data_084 # _chem_comp.id 084 _chem_comp.name ;4-[5-[2-(1-PHENYL-ETHYLAMINO)-PYRIMIDIN-4-YL]-1-METHYL-4-(3-TRIFLUOROMETHYLPHENYL)-1H-IMIDAZOL-2-YL]-PIPERIDINE ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C28 H29 N6 F3' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 506.573 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 084 C50 . C 0 48.866 37.881 28.994 1 1 084 C49 . C 0 48.205 36.951 29.676 1 2 084 N48 . N 0 47.072 37.594 30.450 1 3 084 C40 . C 0 46.084 37.021 31.270 1 4 084 N39 . N 0 45.300 37.798 32.079 1 5 084 C38 . C 0 44.360 37.126 32.839 1 6 084 C37 . C 0 44.173 35.718 32.829 1 7 084 C12 . C 0 45.027 34.976 31.961 1 8 084 N41 . N 0 45.962 35.663 31.203 1 9 084 C1 . C 0 44.946 33.466 31.869 1 10 084 C5 . C 0 43.764 32.632 31.623 1 11 084 N4 . N 0 44.147 31.330 31.638 1 12 084 C3 . C 0 45.483 31.367 31.875 1 13 084 C10 . C 0 46.347 30.017 31.990 1 14 084 C13 . C 0 46.795 29.536 33.431 1 15 084 C14 . C 0 47.595 28.199 33.422 1 16 084 N15 . N 0 46.865 27.112 32.676 1 17 084 C16 . C 0 46.421 27.516 31.287 1 18 084 C17 . C 0 45.585 28.831 31.294 1 19 084 N2 . N 0 46.034 32.616 32.019 1 20 084 C6 . C 0 47.442 33.002 32.286 1 21 084 C11 . C 0 42.356 33.067 31.388 1 22 084 C28 . C 0 41.331 32.607 32.254 1 23 084 C29 . C 0 39.960 33.011 32.059 1 24 084 C30 . C 0 39.645 33.910 30.937 1 25 084 C31 . C 0 40.670 34.374 30.062 1 26 084 C32 . C 0 42.004 33.957 30.287 1 27 084 C44 . C 0 38.866 32.500 33.008 1 28 084 F45 . F 0 38.589 31.276 32.664 1 29 084 F46 . F 0 37.814 33.257 32.865 1 30 084 F47 . F 0 39.228 32.531 34.278 1 31 084 C54 . C 0 49.127 36.078 30.623 1 32 084 C60 . C 0 49.352 36.439 32.027 1 33 084 C59 . C 0 50.188 35.649 32.885 1 34 084 C58 . C 0 50.830 34.478 32.366 1 35 084 C57 . C 0 50.637 34.092 30.996 1 36 084 C56 . C 0 49.794 34.883 30.134 1 37 084 1H50 . H 0 ? ? ? 0 38 084 2H50 . H 0 ? ? ? 0 39 084 3H50 . H 0 ? ? ? 0 40 084 H49 . H 0 ? ? ? 1 41 084 H48 . H 0 ? ? ? 1 42 084 H38 . H 0 ? ? ? 1 43 084 H37 . H 0 ? ? ? 1 44 084 H10 . H 0 ? ? ? 1 45 084 1H13 . H 0 ? ? ? 0 46 084 2H13 . H 0 ? ? ? 0 47 084 1H14 . H 0 ? ? ? 0 48 084 2H14 . H 0 ? ? ? 0 49 084 H15 . H 0 ? ? ? 1 50 084 1H16 . H 0 ? ? ? 0 51 084 2H16 . H 0 ? ? ? 0 52 084 1H17 . H 0 ? ? ? 0 53 084 2H17 . H 0 ? ? ? 0 54 084 1H6 . H 0 ? ? ? 0 55 084 2H6 . H 0 ? ? ? 0 56 084 3H6 . H 0 ? ? ? 0 57 084 H28 . H 0 ? ? ? 1 58 084 H30 . H 0 ? ? ? 1 59 084 H31 . H 0 ? ? ? 1 60 084 H32 . H 0 ? ? ? 1 61 084 H60 . H 0 ? ? ? 1 62 084 H59 . H 0 ? ? ? 1 63 084 H58 . H 0 ? ? ? 1 64 084 H57 . H 0 ? ? ? 1 65 084 H56 . H 0 ? ? ? 1 66 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 084 C50 C49 SING 1 084 C50 1H50 SING 2 084 C50 2H50 SING 3 084 C50 3H50 SING 4 084 C49 N48 SING 5 084 C49 C54 SING 6 084 C49 H49 SING 7 084 N48 C40 SING 8 084 N48 H48 SING 9 084 C40 N39 AROM 10 084 C40 N41 AROM 11 084 N39 C38 AROM 12 084 C38 C37 AROM 13 084 C38 H38 SING 14 084 C37 C12 AROM 15 084 C37 H37 SING 16 084 C12 N41 AROM 17 084 C12 C1 SING 18 084 C1 C5 DOUB 19 084 C1 N2 SING 20 084 C5 N4 SING 21 084 C5 C11 SING 22 084 N4 C3 DOUB 23 084 C3 C10 SING 24 084 C3 N2 SING 25 084 C10 C13 SING 26 084 C10 C17 SING 27 084 C10 H10 SING 28 084 C13 C14 SING 29 084 C13 1H13 SING 30 084 C13 2H13 SING 31 084 C14 N15 SING 32 084 C14 1H14 SING 33 084 C14 2H14 SING 34 084 N15 C16 SING 35 084 N15 H15 SING 36 084 C16 C17 SING 37 084 C16 1H16 SING 38 084 C16 2H16 SING 39 084 C17 1H17 SING 40 084 C17 2H17 SING 41 084 N2 C6 SING 42 084 C6 1H6 SING 43 084 C6 2H6 SING 44 084 C6 3H6 SING 45 084 C11 C28 AROM 46 084 C11 C32 AROM 47 084 C28 C29 AROM 48 084 C28 H28 SING 49 084 C29 C30 AROM 50 084 C29 C44 SING 51 084 C30 C31 AROM 52 084 C30 H30 SING 53 084 C31 C32 AROM 54 084 C31 H31 SING 55 084 C32 H32 SING 56 084 C44 F45 SING 57 084 C44 F46 SING 58 084 C44 F47 SING 59 084 C54 C60 AROM 60 084 C54 C56 AROM 61 084 C60 C59 AROM 62 084 C60 H60 SING 63 084 C59 C58 AROM 64 084 C59 H59 SING 65 084 C58 C57 AROM 66 084 C58 H58 SING 67 084 C57 C56 AROM 68 084 C57 H57 SING 69 084 C56 H56 SING 70 # data_093 # _chem_comp.id 093 _chem_comp.name 'N-(5-(4-CHLORO-3-(2-HYDROXY-ETHYLSULFAMOYL)- PHENYLTHIAZOLE-2-YL)-ACETAMIDE' _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C14 H16 N3 O4 CL1 S2' _chem_comp.pdbx_synonyms ;PIK-93; N-[(2Z)-5-(4-CHLORO-3-{[(2-HYDROXYETHYL)AMINO]SULFONYL}PHENYL)-4-METHYL-1,3-THIAZOL-2(3H)-YLIDENE]ACETAMIDE ; _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 389.871 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 093 OAM . O 0 44.36 14.07 34.539 1 1 093 SAN . S 0 43.112 13.365 34.117 1 2 093 OAO . O 0 42.776 12.358 35.168 1 3 093 NAU . N 0 41.956 14.353 34.023 1 4 093 CAV . C 0 42.212 15.775 33.809 1 5 093 CAW . C 0 40.875 16.387 33.392 1 6 093 OAX . O 0 40.983 16.96 32.094 1 7 093 CAF . C 0 43.425 12.536 32.59 1 8 093 CAB . C 0 42.42 11.841 31.914 1 9 093 CL . CL 0 40.813 11.779 32.539 0 10 093 CAC . C 0 42.689 11.182 30.718 1 11 093 CAD . C 0 43.967 11.196 30.173 1 12 093 CAG . C 0 44.703 12.541 32.024 1 13 093 CAH . C 0 44.989 11.879 30.822 1 14 093 CAI . C 0 46.286 11.911 30.293 1 15 093 CAJ . C 0 46.724 11.298 29.119 1 16 093 CAE . C 0 45.885 10.465 28.149 1 17 093 NAK . N 0 48.013 11.51 28.879 1 18 093 SAP . S 0 47.539 12.768 31.089 1 19 093 CAQ . C 0 48.584 12.26 29.818 1 20 093 NAR . N 0 49.886 12.575 29.782 1 21 093 CAS . C 0 50.444 13.727 30.18 1 22 093 OAL . O 0 49.821 14.677 30.622 1 23 093 CAT . C 0 51.936 13.799 30.035 1 24 093 HAU . H 0 40.996 14.019 34.11 1 25 093 1HAV . H 0 43.037 15.974 33.086 0 26 093 2HAV . H 0 42.677 16.28 34.688 0 27 093 1HAW . H 0 40.5 17.122 34.143 0 28 093 2HAW . H 0 40.041 15.65 33.454 0 29 093 HAX . H 0 40.152 17.34 31.835 1 30 093 HAG . H 0 45.513 13.084 32.54 1 31 093 HAC . H 0 41.879 10.643 30.198 1 32 093 HAD . H 0 44.17 10.666 29.227 1 33 093 1HAE . H 0 46.235 9.975 27.211 0 34 093 2HAE . H 0 45.021 11.107 27.858 0 35 093 3HAE . H 0 45.414 9.66 28.76 0 36 093 HAK . H 0 48.508 11.14 28.068 1 37 093 1HAT . H 0 52.4 14.757 30.366 0 38 093 2HAT . H 0 52.23 13.574 28.983 0 39 093 3HAT . H 0 52.414 12.94 30.561 0 40 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 093 OAM SAN DOUB 1 093 SAN OAO DOUB 2 093 SAN NAU SING 3 093 SAN CAF SING 4 093 NAU HAU SING 5 093 NAU CAV SING 6 093 CAV 1HAV SING 7 093 CAV 2HAV SING 8 093 CAV CAW SING 9 093 CAW 1HAW SING 10 093 CAW 2HAW SING 11 093 CAW OAX SING 12 093 OAX HAX SING 13 093 CAF CAB AROM 14 093 CAF CAG AROM 15 093 CAB CL SING 16 093 CAB CAC AROM 17 093 CAC HAC SING 18 093 CAC CAD AROM 19 093 CAD HAD SING 20 093 CAD CAH AROM 21 093 CAG HAG SING 22 093 CAG CAH AROM 23 093 CAH CAI SING 24 093 CAI CAJ DOUB 25 093 CAI SAP SING 26 093 CAJ CAE SING 27 093 CAJ NAK SING 28 093 CAE 1HAE SING 29 093 CAE 2HAE SING 30 093 CAE 3HAE SING 31 093 NAK HAK SING 32 093 NAK CAQ SING 33 093 SAP CAQ SING 34 093 CAQ NAR DOUB 35 093 NAR CAS SING 36 093 CAS OAL DOUB 37 093 CAS CAT SING 38 093 CAT 1HAT SING 39 093 CAT 2HAT SING 40 093 CAT 3HAT SING 41 # data_094 # _chem_comp.id 094 _chem_comp.name ;1-(2,6-DICHLOROPHENYL)-6-[(2,4-DIFLUOROPHENYL)SULFANYL]-7-(1,2,3,6-TETRAHYDRO-4-PYRIDINYL)-3,4-DIHYDROPYRIDO[3,2-D]PYRIMIDIN-2(1H)-ONE ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C24 H18 N4 O1 CL2 F2 S1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 519.395 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 094 F1 . F 0 ? ? ? 1 1 094 C1 . C 0 ? ? ? 1 2 094 C2 . C 0 ? ? ? 1 3 094 C3 . C 0 ? ? ? 1 4 094 C4 . C 0 ? ? ? 1 5 094 S1 . S 0 ? ? ? 1 6 094 C5 . C 0 ? ? ? 1 7 094 C6 . C 0 ? ? ? 1 8 094 C7 . C 0 ? ? ? 1 9 094 C8 . C 0 ? ? ? 1 10 094 N1 . N 0 ? ? ? 1 11 094 C9 . C 0 ? ? ? 1 12 094 O1 . O 0 ? ? ? 1 13 094 N2 . N 0 ? ? ? 1 14 094 C10 . C 0 ? ? ? 1 15 094 C11 . C 0 ? ? ? 1 16 094 N3 . N 0 ? ? ? 1 17 094 C12 . C 0 ? ? ? 1 18 094 C13 . C 0 ? ? ? 1 19 094 CL1 . CL 0 ? ? ? 0 20 094 C14 . C 0 ? ? ? 1 21 094 C15 . C 0 ? ? ? 1 22 094 C16 . C 0 ? ? ? 1 23 094 C17 . C 0 ? ? ? 1 24 094 CL2 . CL 0 ? ? ? 0 25 094 C18 . C 0 ? ? ? 1 26 094 C19 . C 0 ? ? ? 1 27 094 C20 . C 0 ? ? ? 1 28 094 N4 . N 0 ? ? ? 1 29 094 C21 . C 0 ? ? ? 1 30 094 C22 . C 0 ? ? ? 1 31 094 C23 . C 0 ? ? ? 1 32 094 F2 . F 0 ? ? ? 1 33 094 C24 . C 0 ? ? ? 1 34 094 H2 . H 0 ? ? ? 1 35 094 H3 . H 0 ? ? ? 1 36 094 H7 . H 0 ? ? ? 1 37 094 HN2 . H 0 ? ? ? 1 38 094 1H10 . H 0 ? ? ? 0 39 094 2H10 . H 0 ? ? ? 0 40 094 H14 . H 0 ? ? ? 1 41 094 H15 . H 0 ? ? ? 1 42 094 H16 . H 0 ? ? ? 1 43 094 H19 . H 0 ? ? ? 1 44 094 1H20 . H 0 ? ? ? 0 45 094 2H20 . H 0 ? ? ? 0 46 094 HN4 . H 0 ? ? ? 1 47 094 1H21 . H 0 ? ? ? 0 48 094 2H21 . H 0 ? ? ? 0 49 094 1H22 . H 0 ? ? ? 0 50 094 2H22 . H 0 ? ? ? 0 51 094 H24 . H 0 ? ? ? 1 52 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 094 F1 C1 SING 1 094 C1 C2 AROM 2 094 C1 C24 AROM 3 094 C2 C3 AROM 4 094 C2 H2 SING 5 094 C3 C4 AROM 6 094 C3 H3 SING 7 094 C4 S1 SING 8 094 C4 C23 AROM 9 094 S1 C5 SING 10 094 C5 C6 AROM 11 094 C5 N3 AROM 12 094 C6 C7 AROM 13 094 C6 C18 SING 14 094 C7 C8 AROM 15 094 C7 H7 SING 16 094 C8 N1 SING 17 094 C8 C11 AROM 18 094 N1 C9 SING 19 094 N1 C12 SING 20 094 C9 O1 DOUB 21 094 C9 N2 SING 22 094 N2 C10 SING 23 094 N2 HN2 SING 24 094 C10 C11 SING 25 094 C10 1H10 SING 26 094 C10 2H10 SING 27 094 C11 N3 AROM 28 094 C12 C13 AROM 29 094 C12 C17 AROM 30 094 C13 CL1 SING 31 094 C13 C14 AROM 32 094 C14 C15 AROM 33 094 C14 H14 SING 34 094 C15 C16 AROM 35 094 C15 H15 SING 36 094 C16 C17 AROM 37 094 C16 H16 SING 38 094 C17 CL2 SING 39 094 C18 C19 DOUB 40 094 C18 C22 SING 41 094 C19 C20 SING 42 094 C19 H19 SING 43 094 C20 N4 SING 44 094 C20 1H20 SING 45 094 C20 2H20 SING 46 094 N4 C21 SING 47 094 N4 HN4 SING 48 094 C21 C22 SING 49 094 C21 1H21 SING 50 094 C21 2H21 SING 51 094 C22 1H22 SING 52 094 C22 2H22 SING 53 094 C23 F2 SING 54 094 C23 C24 AROM 55 094 C24 H24 SING 56 # data_097 # _chem_comp.id 097 _chem_comp.name ;N4-(2,2-DIMETHYL-1-METHYLCARBAMOYL-PROPYL)-2,N1-DIHYDROXY-3-ISOBUTYL-SUCCINAMIDE ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C15 H27 N3 O5' _chem_comp.pdbx_synonyms MARIMASTAT _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 329.395 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 097 N1 . N 0 9.238 13.309 24.512 1 1 097 C2 . C 0 11.049 16.658 24.484 1 2 097 O2 . O 0 11.137 12.504 22.523 1 3 097 C4 . C 0 9.371 13.601 25.815 1 4 097 O3 . O 0 7.767 18.202 29.050 1 5 097 C5 . C 0 9.450 11.923 24.120 1 6 097 C6 . C 0 8.289 11.453 23.234 1 7 097 C8 . C 0 8.158 12.386 22.015 1 8 097 C9 . C 0 8.545 10.013 22.759 1 9 097 C10 . C 0 10.783 11.733 23.416 1 10 097 C11 . C 0 12.767 10.381 23.221 1 11 097 N3 . N 0 7.916 16.848 28.854 1 12 097 C12 . C 0 7.633 16.531 27.581 1 13 097 O4 . O 0 7.161 17.341 26.787 1 14 097 C13 . C 0 7.941 15.123 27.154 1 15 097 O5 . O 0 6.781 14.476 26.653 1 16 097 C14 . C 0 9.090 15.058 26.149 1 17 097 C15 . C 0 10.353 15.717 26.720 1 18 097 C1 . C 0 11.496 15.880 25.706 1 19 097 C3 . C 0 12.681 16.589 26.360 1 20 097 O1 . O 0 9.676 12.795 26.694 1 21 097 C7 . C 0 6.990 11.501 24.058 1 22 097 N2 . N 0 11.500 10.689 23.878 1 23 097 HO3 . H 0 ? ? ? 1 24 097 HN3 . H 0 ? ? ? 1 25 097 HO5 . H 0 ? ? ? 1 26 097 HN1 . H 0 ? ? ? 1 27 097 H5 . H 0 ? ? ? 1 28 097 HN2 . H 0 ? ? ? 1 29 097 1H11 . H 0 ? ? ? 0 30 097 2H11 . H 0 ? ? ? 0 31 097 3H11 . H 0 ? ? ? 0 32 097 1H8 . H 0 ? ? ? 0 33 097 2H8 . H 0 ? ? ? 0 34 097 3H8 . H 0 ? ? ? 0 35 097 1H9 . H 0 ? ? ? 0 36 097 2H9 . H 0 ? ? ? 0 37 097 3H9 . H 0 ? ? ? 0 38 097 1H7 . H 0 ? ? ? 0 39 097 2H7 . H 0 ? ? ? 0 40 097 3H7 . H 0 ? ? ? 0 41 097 1H15 . H 0 ? ? ? 0 42 097 2H15 . H 0 ? ? ? 0 43 097 H1 . H 0 ? ? ? 1 44 097 1H2 . H 0 ? ? ? 0 45 097 2H2 . H 0 ? ? ? 0 46 097 3H2 . H 0 ? ? ? 0 47 097 1H3 . H 0 ? ? ? 0 48 097 2H3 . H 0 ? ? ? 0 49 097 3H3 . H 0 ? ? ? 0 50 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 097 N1 C4 SING 1 097 N1 HN1 SING 2 097 N1 C5 SING 3 097 C2 C1 SING 4 097 C2 1H2 SING 5 097 C2 2H2 SING 6 097 C2 3H2 SING 7 097 O2 C10 DOUB 8 097 C4 C14 SING 9 097 C4 O1 DOUB 10 097 O3 HO3 SING 11 097 O3 N3 SING 12 097 C5 H5 SING 13 097 C5 C10 SING 14 097 C5 C6 SING 15 097 C6 C8 SING 16 097 C6 C9 SING 17 097 C6 C7 SING 18 097 C8 1H8 SING 19 097 C8 2H8 SING 20 097 C8 3H8 SING 21 097 C9 1H9 SING 22 097 C9 2H9 SING 23 097 C9 3H9 SING 24 097 C10 N2 SING 25 097 C11 N2 SING 26 097 C11 1H11 SING 27 097 C11 2H11 SING 28 097 C11 3H11 SING 29 097 N3 HN3 SING 30 097 N3 C12 SING 31 097 C12 O4 DOUB 32 097 C12 C13 SING 33 097 C13 O5 SING 34 097 C13 C14 DOUB 35 097 O5 HO5 SING 36 097 C14 C15 SING 37 097 C15 1H15 SING 38 097 C15 2H15 SING 39 097 C15 C1 SING 40 097 C1 H1 SING 41 097 C1 C3 SING 42 097 C3 1H3 SING 43 097 C3 2H3 SING 44 097 C3 3H3 SING 45 097 C7 1H7 SING 46 097 C7 2H7 SING 47 097 C7 3H7 SING 48 097 N2 HN2 SING 49 # data_0CS # _chem_comp.id 0CS _chem_comp.name 3-[(S)-HYDROPEROXYSULFINYL]-L-ALANINE _chem_comp.type 'L-peptide linking' _chem_comp.pdbx_type ATOMP _chem_comp.formula 'C3 H7 N1 O5 S1' _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 169.152 _chem_comp.formula_weight ? # _pdbx_chem_comp_descriptor.comp_id 0CS _pdbx_chem_comp_descriptor.type SMILES _pdbx_chem_comp_descriptor.descriptor C([C@@H](C(=O)O)N)[S@@](=O)OO _pdbx_chem_comp_descriptor.program OpenEye _pdbx_chem_comp_descriptor.program_version 1.4.0 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_ordinal 0CS N . N 0 27.856 1.298 19.653 1 N 1 0CS CA . C 0 28.565 1.908 20.778 1 N 2 0CS CB . C 0 27.595 2.687 21.668 1 N 3 0CS C . C 0 29.234 0.783 21.565 1 N 4 0CS O . O 0 28.726 -0.339 21.592 1 N 5 0CS SG . S 0 26.911 4.172 20.866 1 N 6 0CS OD1 . O 0 25.699 4.649 21.699 1 N 7 0CS OD2 . O 0 28.148 5.157 20.526 1 N 8 0CS OD3 . O 0 28.959 5.718 21.563 1 N 9 0CS OXT . O 0 30.356 1.073 22.222 1 N 10 0CS 1HN . H 0 26.897 1.159 19.899 0 N 11 0CS 2HN . H 0 27.912 1.901 18.857 0 N 12 0CS HA . H 0 29.319 2.622 20.414 1 N 13 0CS 1HB . H 0 26.759 2.022 21.929 0 N 14 0CS 2HB . H 0 28.159 3.023 22.551 0 N 15 0CS HOD3 . H 0 29.844 5.842 21.241 0 N 16 0CS HXT . H 0 30.663 0.300 22.681 1 N 17 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_ordinal 0CS N CA SING N 1 0CS N 1HN SING N 2 0CS N 2HN SING N 3 0CS CA CB SING N 4 0CS CA C SING N 5 0CS CA HA SING N 6 0CS CB SG SING N 7 0CS CB 1HB SING N 8 0CS CB 2HB SING N 9 0CS C O DOUB N 10 0CS C OXT SING N 11 0CS SG OD1 DOUB N 12 0CS SG OD2 SING N 13 0CS OD2 OD3 SING N 14 0CS OD3 HOD3 SING N 15 0CS OXT HXT SING N 16 # data_100 # _chem_comp.id 100 _chem_comp.name 1-(5-CHLOROINDOL-3-YL)-3-HYDROXY-3-(2H-TETRAZOL-5-YL)-PROPENONE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C12 H8 N5 O2 CL1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 289.680 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 100 N1 . N 0 ? ? ? 1 1 100 N3 . N 0 ? ? ? 1 2 100 C3 . C 0 ? ? ? 1 3 100 N4 . N 0 ? ? ? 1 4 100 N2 . N 0 ? ? ? 1 5 100 C8 . C 0 ? ? ? 1 6 100 C9 . C 0 ? ? ? 1 7 100 O1 . O 0 ? ? ? 1 8 100 C1 . C 0 ? ? ? 1 9 100 C2 . C 0 ? ? ? 1 10 100 C10 . C 0 ? ? ? 1 11 100 C4 . C 0 ? ? ? 1 12 100 C5 . C 0 ? ? ? 1 13 100 C6 . C 0 ? ? ? 1 14 100 C7 . C 0 ? ? ? 1 15 100 C12 . C 0 ? ? ? 1 16 100 N9 . N 0 ? ? ? 1 17 100 C11 . C 0 ? ? ? 1 18 100 O2 . O 0 ? ? ? 1 19 100 CL1 . CL 0 ? ? ? 0 20 100 H1 . H 0 ? ? ? 1 21 100 H6 . H 0 ? ? ? 1 22 100 H10 . H 0 ? ? ? 1 23 100 HN9 . H 0 ? ? ? 1 24 100 H12 . H 0 ? ? ? 1 25 100 H9 . H 0 ? ? ? 1 26 100 HO1 . H 0 ? ? ? 1 27 100 HN1 . H 0 ? ? ? 1 28 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 100 N1 N3 SING 1 100 N1 N2 SING 2 100 N1 HN1 SING 3 100 N3 C3 DOUB 4 100 C3 N4 SING 5 100 C3 C8 SING 6 100 N4 N2 DOUB 7 100 C8 C9 DOUB 8 100 C8 O1 SING 9 100 C9 C11 SING 10 100 C9 H9 SING 11 100 O1 HO1 SING 12 100 C1 C2 DOUB 13 100 C1 C6 SING 14 100 C1 H1 SING 15 100 C2 C10 SING 16 100 C2 CL1 SING 17 100 C10 C4 DOUB 18 100 C10 H10 SING 19 100 C4 C5 SING 20 100 C4 C7 SING 21 100 C5 C6 DOUB 22 100 C5 N9 SING 23 100 C6 H6 SING 24 100 C7 C12 DOUB 25 100 C7 C11 SING 26 100 C12 N9 SING 27 100 C12 H12 SING 28 100 N9 HN9 SING 29 100 C11 O2 DOUB 30 # data_101 # _chem_comp.id 101 _chem_comp.name ;2'-DEOXY-ADENOSINE 3'-MONOPHOSPHATE ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C10 H14 N5 O6 P1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 331.224 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 101 P . P 0 ? ? ? 1 1 101 O1P . O 0 ? ? ? 1 2 101 O2P . O 0 ? ? ? 1 3 101 O3P . O 0 ? ? ? 1 4 101 O5* . O 0 ? ? ? 1 5 101 C5* . C 0 ? ? ? 1 6 101 C4* . C 0 ? ? ? 1 7 101 O4* . O 0 ? ? ? 1 8 101 C3* . C 0 ? ? ? 1 9 101 O3* . O 0 ? ? ? 1 10 101 C2* . C 0 ? ? ? 1 11 101 C1* . C 0 ? ? ? 1 12 101 N9 . N 0 ? ? ? 1 13 101 C8 . C 0 ? ? ? 1 14 101 N7 . N 0 ? ? ? 1 15 101 C5 . C 0 ? ? ? 1 16 101 C6 . C 0 ? ? ? 1 17 101 N6 . N 0 ? ? ? 1 18 101 N1 . N 0 ? ? ? 1 19 101 C2 . C 0 ? ? ? 1 20 101 N3 . N 0 ? ? ? 1 21 101 C4 . C 0 ? ? ? 1 22 101 2HOP . H 0 ? ? ? 0 23 101 3HOP . H 0 ? ? ? 0 24 101 1H5* . H 0 ? ? ? 0 25 101 2H5* . H 0 ? ? ? 0 26 101 H4* . H 0 ? ? ? 1 27 101 H3* . H 0 ? ? ? 1 28 101 HO5* . H 0 ? ? ? 0 29 101 1H2* . H 0 ? ? ? 0 30 101 2H2* . H 0 ? ? ? 0 31 101 H1* . H 0 ? ? ? 1 32 101 H8 . H 0 ? ? ? 1 33 101 H2 . H 0 ? ? ? 1 34 101 1HN6 . H 0 ? ? ? 0 35 101 2HN6 . H 0 ? ? ? 0 36 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 101 P O1P DOUB 1 101 P O2P SING 2 101 P O3P SING 3 101 P O3* SING 4 101 O2P 2HOP SING 5 101 O3P 3HOP SING 6 101 O5* HO5* SING 7 101 O5* C5* SING 8 101 C5* C4* SING 9 101 C5* 1H5* SING 10 101 C5* 2H5* SING 11 101 C4* O4* SING 12 101 C4* C3* SING 13 101 C4* H4* SING 14 101 O4* C1* SING 15 101 C3* O3* SING 16 101 C3* C2* SING 17 101 C3* H3* SING 18 101 C2* C1* SING 19 101 C2* 1H2* SING 20 101 C2* 2H2* SING 21 101 C1* N9 SING 22 101 C1* H1* SING 23 101 N9 C8 SING 24 101 N9 C4 SING 25 101 C8 N7 DOUB 26 101 C8 H8 SING 27 101 N7 C5 SING 28 101 C5 C6 SING 29 101 C5 C4 DOUB 30 101 C6 N6 SING 31 101 C6 N1 DOUB 32 101 N6 1HN6 SING 33 101 N6 2HN6 SING 34 101 N1 C2 SING 35 101 C2 N3 DOUB 36 101 C2 H2 SING 37 101 N3 C4 SING 38 # data_102 # _chem_comp.id 102 _chem_comp.name 'GAMMA-DEOXY-GAMMA-SULFO-GUANOSINE-5'-TRIPHOSPHATE' _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C10 H16 N5 O13 P3 S1' _chem_comp.mon_nstd_parent_comp_id G _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 539.243 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 102 PG . P 0 ? ? ? 1 1 102 S1G . S 0 ? ? ? 1 2 102 O2G . O 0 ? ? ? 1 3 102 O3G . O 0 ? ? ? 1 4 102 O3B . O 0 ? ? ? 1 5 102 PB . P 0 ? ? ? 1 6 102 O1B . O 0 ? ? ? 1 7 102 O2B . O 0 ? ? ? 1 8 102 O3A . O 0 ? ? ? 1 9 102 PA . P 0 ? ? ? 1 10 102 O1A . O 0 ? ? ? 1 11 102 O2A . O 0 ? ? ? 1 12 102 O5* . O 0 ? ? ? 1 13 102 C5* . C 0 ? ? ? 1 14 102 C4* . C 0 ? ? ? 1 15 102 O4* . O 0 ? ? ? 1 16 102 C3* . C 0 ? ? ? 1 17 102 O3* . O 0 ? ? ? 1 18 102 C2* . C 0 ? ? ? 1 19 102 O2* . O 0 ? ? ? 1 20 102 C1* . C 0 ? ? ? 1 21 102 N9 . N 0 ? ? ? 1 22 102 C8 . C 0 ? ? ? 1 23 102 N7 . N 0 ? ? ? 1 24 102 C5 . C 0 ? ? ? 1 25 102 C6 . C 0 ? ? ? 1 26 102 O6 . O 0 ? ? ? 1 27 102 N1 . N 0 ? ? ? 1 28 102 C2 . C 0 ? ? ? 1 29 102 N2 . N 0 ? ? ? 1 30 102 N3 . N 0 ? ? ? 1 31 102 C4 . C 0 ? ? ? 1 32 102 2HOG . H 0 ? ? ? 0 33 102 3HOG . H 0 ? ? ? 0 34 102 2HOB . H 0 ? ? ? 0 35 102 2HOA . H 0 ? ? ? 0 36 102 1H5* . H 0 ? ? ? 0 37 102 2H5* . H 0 ? ? ? 0 38 102 H4* . H 0 ? ? ? 1 39 102 H3* . H 0 ? ? ? 1 40 102 *HO3 . H 0 ? ? ? 0 41 102 H2* . H 0 ? ? ? 1 42 102 *HO2 . H 0 ? ? ? 0 43 102 H1* . H 0 ? ? ? 1 44 102 H8 . H 0 ? ? ? 1 45 102 HN1 . H 0 ? ? ? 1 46 102 1HN2 . H 0 ? ? ? 0 47 102 2HN2 . H 0 ? ? ? 0 48 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 102 PG S1G DOUB 1 102 PG O2G SING 2 102 PG O3G SING 3 102 PG O3B SING 4 102 O2G 2HOG SING 5 102 O3G 3HOG SING 6 102 O3B PB SING 7 102 PB O1B DOUB 8 102 PB O2B SING 9 102 PB O3A SING 10 102 O2B 2HOB SING 11 102 O3A PA SING 12 102 PA O1A DOUB 13 102 PA O2A SING 14 102 PA O5* SING 15 102 O2A 2HOA SING 16 102 O5* C5* SING 17 102 C5* C4* SING 18 102 C5* 1H5* SING 19 102 C5* 2H5* SING 20 102 C4* O4* SING 21 102 C4* C3* SING 22 102 C4* H4* SING 23 102 O4* C1* SING 24 102 C3* O3* SING 25 102 C3* C2* SING 26 102 C3* H3* SING 27 102 O3* *HO3 SING 28 102 C2* O2* SING 29 102 C2* C1* SING 30 102 C2* H2* SING 31 102 O2* *HO2 SING 32 102 C1* N9 SING 33 102 C1* H1* SING 34 102 N9 C8 SING 35 102 N9 C4 SING 36 102 C8 N7 DOUB 37 102 C8 H8 SING 38 102 N7 C5 SING 39 102 C5 C6 SING 40 102 C5 C4 DOUB 41 102 C6 O6 DOUB 42 102 C6 N1 SING 43 102 N1 C2 SING 44 102 N1 HN1 SING 45 102 C2 N2 SING 46 102 C2 N3 DOUB 47 102 N2 1HN2 SING 48 102 N2 2HN2 SING 49 102 N3 C4 SING 50 # data_103 # _chem_comp.id 103 _chem_comp.name ;2',5'-DIDEOXY-ADENOSINE 3'-MONOPHOSPHATE ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C10 H14 N5 O5 P1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 315.225 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 103 P . P 0 ? ? ? 1 1 103 O1P . O 0 ? ? ? 1 2 103 O2P . O 0 ? ? ? 1 3 103 O3P . O 0 ? ? ? 1 4 103 C5* . C 0 ? ? ? 1 5 103 C4* . C 0 ? ? ? 1 6 103 O4* . O 0 ? ? ? 1 7 103 C3* . C 0 ? ? ? 1 8 103 O3* . O 0 ? ? ? 1 9 103 C2* . C 0 ? ? ? 1 10 103 C1* . C 0 ? ? ? 1 11 103 N9 . N 0 ? ? ? 1 12 103 C8 . C 0 ? ? ? 1 13 103 N7 . N 0 ? ? ? 1 14 103 C5 . C 0 ? ? ? 1 15 103 C6 . C 0 ? ? ? 1 16 103 N6 . N 0 ? ? ? 1 17 103 N1 . N 0 ? ? ? 1 18 103 C2 . C 0 ? ? ? 1 19 103 N3 . N 0 ? ? ? 1 20 103 C4 . C 0 ? ? ? 1 21 103 2HOP . H 0 ? ? ? 0 22 103 3HOP . H 0 ? ? ? 0 23 103 1H5* . H 0 ? ? ? 0 24 103 2H5* . H 0 ? ? ? 0 25 103 3H5* . H 0 ? ? ? 0 26 103 H4* . H 0 ? ? ? 1 27 103 H3* . H 0 ? ? ? 1 28 103 1H2* . H 0 ? ? ? 0 29 103 2H2* . H 0 ? ? ? 0 30 103 H1* . H 0 ? ? ? 1 31 103 H8 . H 0 ? ? ? 1 32 103 H2 . H 0 ? ? ? 1 33 103 1HN6 . H 0 ? ? ? 0 34 103 2HN6 . H 0 ? ? ? 0 35 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 103 P O1P DOUB 1 103 P O2P SING 2 103 P O3P SING 3 103 P O3* SING 4 103 O2P 2HOP SING 5 103 O3P 3HOP SING 6 103 C5* C4* SING 7 103 C5* 1H5* SING 8 103 C5* 2H5* SING 9 103 C5* 3H5* SING 10 103 C4* O4* SING 11 103 C4* C3* SING 12 103 C4* H4* SING 13 103 O4* C1* SING 14 103 C3* O3* SING 15 103 C3* C2* SING 16 103 C3* H3* SING 17 103 C2* C1* SING 18 103 C2* 1H2* SING 19 103 C2* 2H2* SING 20 103 C1* N9 SING 21 103 C1* H1* SING 22 103 N9 C8 SING 23 103 N9 C4 SING 24 103 C8 N7 DOUB 25 103 C8 H8 SING 26 103 N7 C5 SING 27 103 C5 C6 SING 28 103 C5 C4 DOUB 29 103 C6 N6 SING 30 103 C6 N1 DOUB 31 103 N6 1HN6 SING 32 103 N6 2HN6 SING 33 103 N1 C2 SING 34 103 C2 N3 DOUB 35 103 C2 H2 SING 36 103 N3 C4 SING 37 # data_104 # _chem_comp.id 104 _chem_comp.name 'N,N'-BIS(2-AMINOETHYL)-1,2-ETHANEDIAMINE' _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C6 H18 N4' _chem_comp.pdbx_synonyms TRIENTINE _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 146.235 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 104 N1 . N 0 ? ? ? 1 1 104 C2 . C 0 ? ? ? 1 2 104 C3 . C 0 ? ? ? 1 3 104 N4 . N 0 ? ? ? 1 4 104 C5 . C 0 ? ? ? 1 5 104 C6 . C 0 ? ? ? 1 6 104 N7 . N 0 ? ? ? 1 7 104 C8 . C 0 ? ? ? 1 8 104 C9 . C 0 ? ? ? 1 9 104 N10 . N 0 ? ? ? 1 10 104 1H1 . H 0 ? ? ? 0 11 104 2H1 . H 0 ? ? ? 0 12 104 1H10 . H 0 ? ? ? 0 13 104 2H10 . H 0 ? ? ? 0 14 104 HN4 . H 0 ? ? ? 1 15 104 HN7 . H 0 ? ? ? 1 16 104 1H2 . H 0 ? ? ? 0 17 104 2H2 . H 0 ? ? ? 0 18 104 1H3 . H 0 ? ? ? 0 19 104 2H3 . H 0 ? ? ? 0 20 104 1H5 . H 0 ? ? ? 0 21 104 2H5 . H 0 ? ? ? 0 22 104 1H6 . H 0 ? ? ? 0 23 104 2H6 . H 0 ? ? ? 0 24 104 1H8 . H 0 ? ? ? 0 25 104 2H8 . H 0 ? ? ? 0 26 104 1H9 . H 0 ? ? ? 0 27 104 2H9 . H 0 ? ? ? 0 28 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 104 N1 C2 SING 1 104 N1 1H1 SING 2 104 N1 2H1 SING 3 104 C2 C3 SING 4 104 C2 1H2 SING 5 104 C2 2H2 SING 6 104 C3 N4 SING 7 104 C3 1H3 SING 8 104 C3 2H3 SING 9 104 N4 C5 SING 10 104 N4 HN4 SING 11 104 C5 C6 SING 12 104 C5 1H5 SING 13 104 C5 2H5 SING 14 104 C6 N7 SING 15 104 C6 1H6 SING 16 104 C6 2H6 SING 17 104 N7 C8 SING 18 104 N7 HN7 SING 19 104 C8 C9 SING 20 104 C8 1H8 SING 21 104 C8 2H8 SING 22 104 C9 N10 SING 23 104 C9 1H9 SING 24 104 C9 2H9 SING 25 104 N10 1H10 SING 26 104 N10 2H10 SING 27 # data_105 # _chem_comp.id 105 _chem_comp.name 'N-[5-METHYL-3-O-TOLYL-ISOXAZOLE-4-CARBOXYLIC ACID AMIDE] BORONIC ACID' _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C12 H12 N2 O4 B1 CL1' _chem_comp.pdbx_synonyms 'CLOXACILLIN DERIVATIVE' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 294.501 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 105 B . B 0 ? ? ? 1 1 105 O1 . O 0 ? ? ? 1 2 105 O2 . O 0 ? ? ? 1 3 105 C3 . C 0 ? ? ? 1 4 105 N4 . N 0 ? ? ? 1 5 105 C5 . C 0 ? ? ? 1 6 105 O6 . O 0 ? ? ? 1 7 105 C7 . C 0 ? ? ? 1 8 105 N11 . N 0 ? ? ? 1 9 105 O10 . O 0 ? ? ? 1 10 105 C8 . C 0 ? ? ? 1 11 105 C12 . C 0 ? ? ? 1 12 105 C9 . C 0 ? ? ? 1 13 105 C13 . C 0 ? ? ? 1 14 105 C14 . C 0 ? ? ? 1 15 105 CL1 . CL 0 ? ? ? 0 16 105 C15 . C 0 ? ? ? 1 17 105 C16 . C 0 ? ? ? 1 18 105 C17 . C 0 ? ? ? 1 19 105 C18 . C 0 ? ? ? 1 20 105 H1 . H 0 ? ? ? 1 21 105 H2 . H 0 ? ? ? 1 22 105 1H3 . H 0 ? ? ? 0 23 105 2H3 . H 0 ? ? ? 0 24 105 H4 . H 0 ? ? ? 1 25 105 1H9 . H 0 ? ? ? 0 26 105 2H9 . H 0 ? ? ? 0 27 105 3H9 . H 0 ? ? ? 0 28 105 H15 . H 0 ? ? ? 1 29 105 H16 . H 0 ? ? ? 1 30 105 H17 . H 0 ? ? ? 1 31 105 H18 . H 0 ? ? ? 1 32 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 105 B O1 SING 1 105 B O2 SING 2 105 B C3 SING 3 105 O1 H1 SING 4 105 O2 H2 SING 5 105 C3 N4 SING 6 105 C3 1H3 SING 7 105 C3 2H3 SING 8 105 N4 C5 SING 9 105 N4 H4 SING 10 105 C5 O6 DOUB 11 105 C5 C7 SING 12 105 C7 C8 DOUB 13 105 C7 C12 SING 14 105 N11 O10 SING 15 105 N11 C12 DOUB 16 105 O10 C8 SING 17 105 C8 C9 SING 18 105 C12 C13 SING 19 105 C9 1H9 SING 20 105 C9 2H9 SING 21 105 C9 3H9 SING 22 105 C13 C14 AROM 23 105 C13 C18 AROM 24 105 C14 C15 AROM 25 105 C14 CL1 SING 26 105 C15 C16 AROM 27 105 C15 H15 SING 28 105 C16 C17 AROM 29 105 C16 H16 SING 30 105 C17 C18 AROM 31 105 C17 H17 SING 32 105 C18 H18 SING 33 # data_106 # _chem_comp.id 106 _chem_comp.name 4-(5-BROMO-2-OXO-2H-INDOL-3-YLAZO)-BENZENESULFONAMIDE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C14 H9 N4 O3 BR1 S1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 393.214 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 106 N1 . N 0 ? ? ? 1 1 106 C2 . C 0 ? ? ? 1 2 106 C3 . C 0 ? ? ? 1 3 106 C4 . C 0 ? ? ? 1 4 106 C5 . C 0 ? ? ? 1 5 106 C6 . C 0 ? ? ? 1 6 106 C7 . C 0 ? ? ? 1 7 106 C8 . C 0 ? ? ? 1 8 106 C9 . C 0 ? ? ? 1 9 106 O11 . O 0 ? ? ? 1 10 106 N12 . N 0 ? ? ? 1 11 106 BR4 . BR 0 ? ? ? 0 12 106 N17 . N 0 ? ? ? 1 13 106 C19 . C 0 ? ? ? 1 14 106 C20 . C 0 ? ? ? 1 15 106 C21 . C 0 ? ? ? 1 16 106 C22 . C 0 ? ? ? 1 17 106 C23 . C 0 ? ? ? 1 18 106 C24 . C 0 ? ? ? 1 19 106 S27 . S 0 ? ? ? 1 20 106 O28 . O 0 ? ? ? 1 21 106 O29 . O 0 ? ? ? 1 22 106 N30 . N 0 ? ? ? 1 23 106 H4 . H 0 ? ? ? 1 24 106 H6 . H 0 ? ? ? 1 25 106 H7 . H 0 ? ? ? 1 26 106 H20 . H 0 ? ? ? 1 27 106 H21 . H 0 ? ? ? 1 28 106 H23 . H 0 ? ? ? 1 29 106 H24 . H 0 ? ? ? 1 30 106 1H30 . H 0 ? ? ? 0 31 106 2H30 . H 0 ? ? ? 0 32 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 106 N1 C2 SING 1 106 N1 C8 DOUB 2 106 C2 C3 SING 3 106 C2 O11 DOUB 4 106 C3 C9 DOUB 5 106 C3 N12 SING 6 106 C4 C5 DOUB 7 106 C4 C9 SING 8 106 C4 H4 SING 9 106 C5 C6 SING 10 106 C5 BR4 SING 11 106 C6 C7 DOUB 12 106 C6 H6 SING 13 106 C7 C8 SING 14 106 C7 H7 SING 15 106 C8 C9 SING 16 106 N12 N17 DOUB 17 106 N17 C19 SING 18 106 C19 C20 AROM 19 106 C19 C24 AROM 20 106 C20 C21 AROM 21 106 C20 H20 SING 22 106 C21 C22 AROM 23 106 C21 H21 SING 24 106 C22 C23 AROM 25 106 C22 S27 SING 26 106 C23 C24 AROM 27 106 C23 H23 SING 28 106 C24 H24 SING 29 106 S27 O28 DOUB 30 106 S27 O29 DOUB 31 106 S27 N30 SING 32 106 N30 1H30 SING 33 106 N30 2H30 SING 34 # data_107 # _chem_comp.id 107 _chem_comp.name ;4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C21 H15 N5 O3 S2' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 449.501 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 107 O1 . O 0 ? ? ? 1 1 107 C2 . C 0 ? ? ? 1 2 107 N3 . N 0 ? ? ? 1 3 107 C4 . C 0 ? ? ? 1 4 107 C5 . C 0 ? ? ? 1 5 107 C6 . C 0 ? ? ? 1 6 107 C7 . C 0 ? ? ? 1 7 107 N8 . N 0 ? ? ? 1 8 107 C9 . C 0 ? ? ? 1 9 107 S10 . S 0 ? ? ? 1 10 107 C11 . C 0 ? ? ? 1 11 107 C12 . C 0 ? ? ? 1 12 107 C13 . C 0 ? ? ? 1 13 107 C14 . C 0 ? ? ? 1 14 107 N15 . N 0 ? ? ? 1 15 107 C16 . C 0 ? ? ? 1 16 107 C17 . C 0 ? ? ? 1 17 107 C18 . C 0 ? ? ? 1 18 107 C19 . C 0 ? ? ? 1 19 107 C20 . C 0 ? ? ? 1 20 107 C21 . C 0 ? ? ? 1 21 107 S22 . S 0 ? ? ? 1 22 107 O23 . O 0 ? ? ? 1 23 107 O24 . O 0 ? ? ? 1 24 107 N25 . N 0 ? ? ? 1 25 107 C27 . C 0 ? ? ? 1 26 107 C28 . C 0 ? ? ? 1 27 107 C29 . C 0 ? ? ? 1 28 107 N30 . N 0 ? ? ? 1 29 107 C31 . C 0 ? ? ? 1 30 107 C32 . C 0 ? ? ? 1 31 107 H5 . H 0 ? ? ? 1 32 107 H6 . H 0 ? ? ? 1 33 107 H9 . H 0 ? ? ? 1 34 107 1H14 . H 0 ? ? ? 0 35 107 2H14 . H 0 ? ? ? 0 36 107 H15 . H 0 ? ? ? 1 37 107 H17 . H 0 ? ? ? 1 38 107 H18 . H 0 ? ? ? 1 39 107 H20 . H 0 ? ? ? 1 40 107 H21 . H 0 ? ? ? 1 41 107 H25 . H 0 ? ? ? 1 42 107 H27 . H 0 ? ? ? 1 43 107 H28 . H 0 ? ? ? 1 44 107 H29 . H 0 ? ? ? 1 45 107 H32 . H 0 ? ? ? 1 46 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 107 O1 C2 DOUB 1 107 C2 N3 SING 2 107 C2 C13 SING 3 107 N3 C4 DOUB 4 107 C4 C5 SING 5 107 C4 C12 SING 6 107 C5 C6 DOUB 7 107 C5 H5 SING 8 107 C6 C7 SING 9 107 C6 H6 SING 10 107 C7 N8 SING 11 107 C7 C11 DOUB 12 107 N8 C9 DOUB 13 107 C9 S10 SING 14 107 C9 H9 SING 15 107 S10 C11 SING 16 107 C11 C12 SING 17 107 C12 C13 DOUB 18 107 C13 C14 SING 19 107 C14 N15 SING 20 107 C14 1H14 SING 21 107 C14 2H14 SING 22 107 N15 C16 SING 23 107 N15 H15 SING 24 107 C16 C17 AROM 25 107 C16 C21 AROM 26 107 C17 C18 AROM 27 107 C17 H17 SING 28 107 C18 C19 AROM 29 107 C18 H18 SING 30 107 C19 C20 AROM 31 107 C19 S22 SING 32 107 C20 C21 AROM 33 107 C20 H20 SING 34 107 C21 H21 SING 35 107 S22 O23 DOUB 36 107 S22 O24 DOUB 37 107 S22 N25 SING 38 107 N25 C31 SING 39 107 N25 H25 SING 40 107 C27 C28 AROM 41 107 C27 C32 AROM 42 107 C27 H27 SING 43 107 C28 C29 AROM 44 107 C28 H28 SING 45 107 C29 N30 AROM 46 107 C29 H29 SING 47 107 N30 C31 AROM 48 107 C31 C32 AROM 49 107 C32 H32 SING 50 # data_108 # _chem_comp.id 108 _chem_comp.name '2-(5-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC ACID' _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C11 H15 N3 O3' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 237.258 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 108 C1 . C 0 ? ? ? 1 1 108 C2 . C 0 ? ? ? 1 2 108 C3 . C 0 ? ? ? 1 3 108 C4 . C 0 ? ? ? 1 4 108 C5 . C 0 ? ? ? 1 5 108 C6 . C 0 ? ? ? 1 6 108 C7 . C 0 ? ? ? 1 7 108 C8 . C 0 ? ? ? 1 8 108 O1 . O 0 ? ? ? 1 9 108 N1 . N 0 ? ? ? 1 10 108 N2 . N 0 ? ? ? 1 11 108 N . N 0 ? ? ? 1 12 108 CA . C 0 ? ? ? 1 13 108 CB . C 0 ? ? ? 1 14 108 C . C 0 ? ? ? 1 15 108 O . O 0 ? ? ? 1 16 108 OXT . O 0 ? ? ? 1 17 108 1HN1 . H 0 ? ? ? 0 18 108 2HN1 . H 0 ? ? ? 0 19 108 HN2 . H 0 ? ? ? 1 20 108 HO1 . H 0 ? ? ? 1 21 108 H2 . H 0 ? ? ? 1 22 108 H5 . H 0 ? ? ? 1 23 108 H6 . H 0 ? ? ? 1 24 108 1H7 . H 0 ? ? ? 0 25 108 2H7 . H 0 ? ? ? 0 26 108 H . H 0 ? ? ? 1 27 108 HA . H 0 ? ? ? 1 28 108 1HB . H 0 ? ? ? 0 29 108 2HB . H 0 ? ? ? 0 30 108 3HB . H 0 ? ? ? 0 31 108 HXT . H 0 ? ? ? 1 32 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 108 C1 C2 DOUB 1 108 C1 C6 SING 2 108 C1 C8 SING 3 108 C2 C3 SING 4 108 C2 H2 SING 5 108 C3 C4 DOUB 6 108 C3 C7 SING 7 108 C4 C5 SING 8 108 C4 O1 SING 9 108 C5 C6 DOUB 10 108 C5 H5 SING 11 108 C6 H6 SING 12 108 C7 N SING 13 108 C7 1H7 SING 14 108 C7 2H7 SING 15 108 C8 N1 SING 16 108 C8 N2 DOUB 17 108 O1 HO1 SING 18 108 N1 1HN1 SING 19 108 N1 2HN1 SING 20 108 N2 HN2 SING 21 108 N CA SING 22 108 N H SING 23 108 CA CB SING 24 108 CA C SING 25 108 CA HA SING 26 108 CB 1HB SING 27 108 CB 2HB SING 28 108 CB 3HB SING 29 108 C OXT SING 30 108 C O DOUB 31 108 OXT HXT SING 32 # data_109 # _chem_comp.id 109 _chem_comp.name '2-(4-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC ACID' _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C11 H15 N3 O3' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 237.258 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 109 C1 . C 0 ? ? ? 1 1 109 C2 . C 0 ? ? ? 1 2 109 C3 . C 0 ? ? ? 1 3 109 C4 . C 0 ? ? ? 1 4 109 C5 . C 0 ? ? ? 1 5 109 C6 . C 0 ? ? ? 1 6 109 C7 . C 0 ? ? ? 1 7 109 C8 . C 0 ? ? ? 1 8 109 O1 . O 0 ? ? ? 1 9 109 N1 . N 0 ? ? ? 1 10 109 N2 . N 0 ? ? ? 1 11 109 N . N 0 ? ? ? 1 12 109 CA . C 0 ? ? ? 1 13 109 CB . C 0 ? ? ? 1 14 109 C . C 0 ? ? ? 1 15 109 O . O 0 ? ? ? 1 16 109 OXT . O 0 ? ? ? 1 17 109 1HN1 . H 0 ? ? ? 0 18 109 2HN1 . H 0 ? ? ? 0 19 109 HN2 . H 0 ? ? ? 1 20 109 HO1 . H 0 ? ? ? 1 21 109 H2 . H 0 ? ? ? 1 22 109 H5 . H 0 ? ? ? 1 23 109 H6 . H 0 ? ? ? 1 24 109 1H7 . H 0 ? ? ? 0 25 109 2H7 . H 0 ? ? ? 0 26 109 H . H 0 ? ? ? 1 27 109 HA . H 0 ? ? ? 1 28 109 1HB . H 0 ? ? ? 0 29 109 2HB . H 0 ? ? ? 0 30 109 3HB . H 0 ? ? ? 0 31 109 HXT . H 0 ? ? ? 1 32 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 109 C1 C2 AROM 1 109 C1 C6 AROM 2 109 C1 C8 AROM 3 109 C2 C3 AROM 4 109 C2 H2 SING 5 109 C3 C4 AROM 6 109 C3 O1 SING 7 109 C4 C7 SING 8 109 C4 C5 AROM 9 109 C5 C6 DOUB 10 109 C5 H5 SING 11 109 C6 H6 SING 12 109 C7 N SING 13 109 C7 1H7 SING 14 109 C7 2H7 SING 15 109 C8 N1 SING 16 109 C8 N2 DOUB 17 109 O1 HO1 SING 18 109 N1 1HN1 SING 19 109 N1 2HN1 SING 20 109 N2 HN2 SING 21 109 N CA SING 22 109 N H SING 23 109 CA CB SING 24 109 CA C SING 25 109 CA HA SING 26 109 CB 1HB SING 27 109 CB 2HB SING 28 109 CB 3HB SING 29 109 C OXT SING 30 109 C O DOUB 31 109 OXT HXT SING 32 # data_10A # _chem_comp.id 10A _chem_comp.name DIDECYL-DIMETHYL-AMMONIUM _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C22 H48 N1' _chem_comp.pdbx_formal_charge 1+ _chem_comp.pdbx_release_status REL _chem_comp.mon_nstd_flag n _chem_comp.formula_weight 326.628 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 10A C1 . C 0 -5.942 20.268 144.481 1 1 10A C2 . C 0 -5.522 21.579 143.807 1 2 10A C3 . C 0 -4.510 21.296 142.691 1 3 10A C4 . C 0 -3.985 22.528 141.939 1 4 10A C5 . C 0 -2.991 22.023 140.883 1 5 10A C6 . C 0 -2.290 23.110 140.054 1 6 10A C7 . C 0 -1.333 22.344 139.127 1 7 10A C8 . C 0 -0.389 23.220 138.299 1 8 10A C9 . C 0 0.537 22.286 137.490 1 9 10A C10 . C 0 1.640 23.095 136.808 1 10 10A N1 . N 1 2.843 22.431 136.118 1 11 10A C11 . C 0 3.743 23.563 135.666 1 12 10A C12 . C 0 2.425 21.688 134.874 1 13 10A C13 . C 0 3.650 21.426 136.955 1 14 10A C14 . C 0 4.284 21.791 138.334 1 15 10A C15 . C 0 4.749 20.607 139.216 1 16 10A C16 . C 0 3.703 19.582 139.714 1 17 10A C17 . C 0 2.666 20.179 140.685 1 18 10A C18 . C 0 1.655 19.143 141.194 1 19 10A C19 . C 0 0.661 19.798 142.163 1 20 10A C20 . C 0 -0.307 18.731 142.699 1 21 10A C21 . C 0 -1.297 19.325 143.704 1 22 10A C22 . C 0 -2.206 18.205 144.211 1 23 10A 1H1 . H 0 ? ? ? 0 24 10A 2H1 . H 0 ? ? ? 0 25 10A 3H1 . H 0 ? ? ? 0 26 10A 1H2 . H 0 ? ? ? 0 27 10A 2H2 . H 0 ? ? ? 0 28 10A 1H3 . H 0 ? ? ? 0 29 10A 2H3 . H 0 ? ? ? 0 30 10A 1H4 . H 0 ? ? ? 0 31 10A 2H4 . H 0 ? ? ? 0 32 10A 1H5 . H 0 ? ? ? 0 33 10A 2H5 . H 0 ? ? ? 0 34 10A 1H6 . H 0 ? ? ? 0 35 10A 2H6 . H 0 ? ? ? 0 36 10A 1H7 . H 0 ? ? ? 0 37 10A 2H7 . H 0 ? ? ? 0 38 10A 1H8 . H 0 ? ? ? 0 39 10A 2H8 . H 0 ? ? ? 0 40 10A 1H9 . H 0 ? ? ? 0 41 10A 2H9 . H 0 ? ? ? 0 42 10A 1H10 . H 0 ? ? ? 0 43 10A 2H10 . H 0 ? ? ? 0 44 10A 1H13 . H 0 ? ? ? 0 45 10A 2H13 . H 0 ? ? ? 0 46 10A 1H14 . H 0 ? ? ? 0 47 10A 2H14 . H 0 ? ? ? 0 48 10A 1H15 . H 0 ? ? ? 0 49 10A 2H15 . H 0 ? ? ? 0 50 10A 1H16 . H 0 ? ? ? 0 51 10A 2H16 . H 0 ? ? ? 0 52 10A 1H17 . H 0 ? ? ? 0 53 10A 2H17 . H 0 ? ? ? 0 54 10A 1H18 . H 0 ? ? ? 0 55 10A 2H18 . H 0 ? ? ? 0 56 10A 1H19 . H 0 ? ? ? 0 57 10A 2H19 . H 0 ? ? ? 0 58 10A 1H20 . H 0 ? ? ? 0 59 10A 2H20 . H 0 ? ? ? 0 60 10A 1H21 . H 0 ? ? ? 0 61 10A 2H21 . H 0 ? ? ? 0 62 10A 1H22 . H 0 ? ? ? 0 63 10A 2H22 . H 0 ? ? ? 0 64 10A 3H22 . H 0 ? ? ? 0 65 10A 1H11 . H 0 ? ? ? 0 66 10A 2H11 . H 0 ? ? ? 0 67 10A 3H11 . H 0 ? ? ? 0 68 10A 1H12 . H 0 ? ? ? 0 69 10A 2H12 . H 0 ? ? ? 0 70 10A 3H12 . H 0 ? ? ? 0 71 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 10A C1 C2 SING 1 10A C1 1H1 SING 2 10A C1 2H1 SING 3 10A C1 3H1 SING 4 10A C2 C3 SING 5 10A C2 1H2 SING 6 10A C2 2H2 SING 7 10A C3 C4 SING 8 10A C3 1H3 SING 9 10A C3 2H3 SING 10 10A C4 C5 SING 11 10A C4 1H4 SING 12 10A C4 2H4 SING 13 10A C5 C6 SING 14 10A C5 1H5 SING 15 10A C5 2H5 SING 16 10A C6 C7 SING 17 10A C6 1H6 SING 18 10A C6 2H6 SING 19 10A C7 C8 SING 20 10A C7 1H7 SING 21 10A C7 2H7 SING 22 10A C8 C9 SING 23 10A C8 1H8 SING 24 10A C8 2H8 SING 25 10A C9 C10 SING 26 10A C9 1H9 SING 27 10A C9 2H9 SING 28 10A C10 N1 SING 29 10A C10 1H10 SING 30 10A C10 2H10 SING 31 10A N1 C11 SING 32 10A N1 C12 SING 33 10A N1 C13 SING 34 10A C11 1H11 SING 35 10A C11 2H11 SING 36 10A C11 3H11 SING 37 10A C12 1H12 SING 38 10A C12 2H12 SING 39 10A C12 3H12 SING 40 10A C13 C14 SING 41 10A C13 1H13 SING 42 10A C13 2H13 SING 43 10A C14 C15 SING 44 10A C14 1H14 SING 45 10A C14 2H14 SING 46 10A C15 C16 SING 47 10A C15 1H15 SING 48 10A C15 2H15 SING 49 10A C16 C17 SING 50 10A C16 1H16 SING 51 10A C16 2H16 SING 52 10A C17 C18 SING 53 10A C17 1H17 SING 54 10A C17 2H17 SING 55 10A C18 C19 SING 56 10A C18 1H18 SING 57 10A C18 2H18 SING 58 10A C19 C20 SING 59 10A C19 1H19 SING 60 10A C19 2H19 SING 61 10A C20 C21 SING 62 10A C20 1H20 SING 63 10A C20 2H20 SING 64 10A C21 C22 SING 65 10A C21 1H21 SING 66 10A C21 2H21 SING 67 10A C22 1H22 SING 68 10A C22 2H22 SING 69 10A C22 3H22 SING 70 # data_110 # _chem_comp.id 110 _chem_comp.name ;3-(4-AMINO-CYCLOHEXYL)-2-HYDROXY-3-[(4-OXO-2-PHENYLMETHANESULFONYL-1,2,3,4-TETRAHYDRO-PYRROLO[1,2-A]PYRAZINE-6-CARBONYL)-AMINO]-PROPIONIC ACID BUTYL ESTER ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C28 H38 N4 O7 S1' _chem_comp.pdbx_synonyms BCH-10556 _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 574.691 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 110 N1 . N 0 ? ? ? 1 1 110 C1 . C 0 ? ? ? 1 2 110 O3 . O 0 ? ? ? 1 3 110 C10 . C 0 ? ? ? 1 4 110 C11 . C 0 ? ? ? 1 5 110 C9 . C 0 ? ? ? 1 6 110 O2 . O 0 ? ? ? 1 7 110 C14 . C 0 ? ? ? 1 8 110 O4 . O 0 ? ? ? 1 9 110 C17 . C 0 ? ? ? 1 10 110 C18 . C 0 ? ? ? 1 11 110 N3 . N 0 ? ? ? 1 12 110 C15 . C 0 ? ? ? 1 13 110 C16 . C 0 ? ? ? 1 14 110 C21 . C 0 ? ? ? 1 15 110 C20 . C 0 ? ? ? 1 16 110 S1 . S 0 ? ? ? 1 17 110 O6 . O 0 ? ? ? 1 18 110 O7 . O 0 ? ? ? 1 19 110 C24 . C 0 ? ? ? 1 20 110 C23 . C 0 ? ? ? 1 21 110 C22 . C 0 ? ? ? 1 22 110 C26 . C 0 ? ? ? 1 23 110 C27 . C 0 ? ? ? 1 24 110 C28 . C 0 ? ? ? 1 25 110 C29 . C 0 ? ? ? 1 26 110 O5 . O 0 ? ? ? 1 27 110 C19 . C 0 ? ? ? 1 28 110 N4 . N 0 ? ? ? 1 29 110 C12 . C 0 ? ? ? 1 30 110 C13 . C 0 ? ? ? 1 31 110 C2 . C 0 ? ? ? 1 32 110 C4 . C 0 ? ? ? 1 33 110 C5 . C 0 ? ? ? 1 34 110 C6 . C 0 ? ? ? 1 35 110 N2 . N 0 ? ? ? 1 36 110 C7 . C 0 ? ? ? 1 37 110 C8 . C 0 ? ? ? 1 38 110 C3 . C 0 ? ? ? 1 39 110 O1 . O 0 ? ? ? 1 40 110 HN1 . H 0 ? ? ? 1 41 110 1HD2 . H 0 ? ? ? 0 42 110 2HD2 . H 0 ? ? ? 0 43 110 H1 . H 0 ? ? ? 1 44 110 H2 . H 0 ? ? ? 1 45 110 H3 . H 0 ? ? ? 1 46 110 HO1 . H 0 ? ? ? 1 47 110 1H4 . H 0 ? ? ? 0 48 110 2H4 . H 0 ? ? ? 0 49 110 1H5 . H 0 ? ? ? 0 50 110 2H5 . H 0 ? ? ? 0 51 110 H6 . H 0 ? ? ? 1 52 110 1H7 . H 0 ? ? ? 0 53 110 2H7 . H 0 ? ? ? 0 54 110 1H8 . H 0 ? ? ? 0 55 110 2H8 . H 0 ? ? ? 0 56 110 1H10 . H 0 ? ? ? 0 57 110 2H10 . H 0 ? ? ? 0 58 110 1H11 . H 0 ? ? ? 0 59 110 2H11 . H 0 ? ? ? 0 60 110 1H12 . H 0 ? ? ? 0 61 110 2H12 . H 0 ? ? ? 0 62 110 1H13 . H 0 ? ? ? 0 63 110 2H13 . H 0 ? ? ? 0 64 110 3H13 . H 0 ? ? ? 0 65 110 H16 . H 0 ? ? ? 1 66 110 H17 . H 0 ? ? ? 1 67 110 1H19 . H 0 ? ? ? 0 68 110 2H19 . H 0 ? ? ? 0 69 110 1H21 . H 0 ? ? ? 0 70 110 2H21 . H 0 ? ? ? 0 71 110 1H22 . H 0 ? ? ? 0 72 110 2H22 . H 0 ? ? ? 0 73 110 H24 . H 0 ? ? ? 1 74 110 H26 . H 0 ? ? ? 1 75 110 H27 . H 0 ? ? ? 1 76 110 H28 . H 0 ? ? ? 1 77 110 H29 . H 0 ? ? ? 1 78 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 110 N1 HN1 SING 1 110 N1 C1 SING 2 110 N1 C14 SING 3 110 C1 C2 SING 4 110 C1 C3 SING 5 110 C1 H1 SING 6 110 O3 C10 SING 7 110 O3 C9 SING 8 110 C10 C11 SING 9 110 C10 1H10 SING 10 110 C10 2H10 SING 11 110 C11 C12 SING 12 110 C11 1H11 SING 13 110 C11 2H11 SING 14 110 C9 O2 DOUB 15 110 C9 C3 SING 16 110 C14 O4 DOUB 17 110 C14 C15 SING 18 110 C17 C18 DOUB 19 110 C17 C16 SING 20 110 C17 H17 SING 21 110 C18 N3 SING 22 110 C18 C19 SING 23 110 N3 C15 SING 24 110 N3 C20 SING 25 110 C15 C16 DOUB 26 110 C16 H16 SING 27 110 C21 C20 SING 28 110 C21 N4 SING 29 110 C21 1H21 SING 30 110 C21 2H21 SING 31 110 C20 O5 DOUB 32 110 S1 O6 DOUB 33 110 S1 O7 DOUB 34 110 S1 C22 SING 35 110 S1 N4 SING 36 110 C24 C23 AROM 37 110 C24 C29 AROM 38 110 C24 H24 SING 39 110 C23 C22 SING 40 110 C23 C26 AROM 41 110 C22 1H22 SING 42 110 C22 2H22 SING 43 110 C26 C27 AROM 44 110 C26 H26 SING 45 110 C27 C28 AROM 46 110 C27 H27 SING 47 110 C28 C29 AROM 48 110 C28 H28 SING 49 110 C29 H29 SING 50 110 C19 N4 SING 51 110 C19 1H19 SING 52 110 C19 2H19 SING 53 110 C12 C13 SING 54 110 C12 1H12 SING 55 110 C12 2H12 SING 56 110 C13 1H13 SING 57 110 C13 2H13 SING 58 110 C13 3H13 SING 59 110 C2 C4 SING 60 110 C2 C8 SING 61 110 C2 H2 SING 62 110 C4 C5 SING 63 110 C4 1H4 SING 64 110 C4 2H4 SING 65 110 C5 C6 SING 66 110 C5 1H5 SING 67 110 C5 2H5 SING 68 110 C6 N2 SING 69 110 C6 C7 SING 70 110 C6 H6 SING 71 110 N2 1HD2 SING 72 110 N2 2HD2 SING 73 110 C7 C8 SING 74 110 C7 1H7 SING 75 110 C7 2H7 SING 76 110 C8 1H8 SING 77 110 C8 2H8 SING 78 110 C3 O1 SING 79 110 C3 H3 SING 80 110 O1 HO1 SING 81 # data_111 # _chem_comp.id 111 _chem_comp.name ;(1N)-4-N-BUTOXYPHENYLSULFONYL-(2R)-N-HYDROXYCARBOXAMIDO-(4S)-METHANESULFONYLAMINO-PYRROLIDINE ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C16 H25 N3 O7 S2' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 435.509 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 111 O5 . O 0 ? ? ? 1 1 111 S2 . S 0 ? ? ? 1 2 111 O4 . O 0 ? ? ? 1 3 111 C13 . C 0 ? ? ? 1 4 111 N2 . N 0 ? ? ? 1 5 111 C17 . C 0 ? ? ? 1 6 111 C11 . C 0 ? ? ? 1 7 111 C9 . C 0 ? ? ? 1 8 111 C8 . C 0 ? ? ? 1 9 111 C20 . C 0 ? ? ? 1 10 111 OB . O 0 ? ? ? 1 11 111 NA . N 0 ? ? ? 1 12 111 OA . O 0 ? ? ? 1 13 111 N1 . N 0 ? ? ? 1 14 111 S1 . S 0 ? ? ? 1 15 111 O1 . O 0 ? ? ? 1 16 111 O2 . O 0 ? ? ? 1 17 111 C1 . C 0 ? ? ? 1 18 111 C2 . C 0 ? ? ? 1 19 111 C3 . C 0 ? ? ? 1 20 111 C4 . C 0 ? ? ? 1 21 111 C5 . C 0 ? ? ? 1 22 111 C6 . C 0 ? ? ? 1 23 111 O3 . O 0 ? ? ? 1 24 111 C7 . C 0 ? ? ? 1 25 111 C10 . C 0 ? ? ? 1 26 111 C12 . C 0 ? ? ? 1 27 111 C14 . C 0 ? ? ? 1 28 111 H2 . H 0 ? ? ? 1 29 111 H3 . H 0 ? ? ? 1 30 111 H5 . H 0 ? ? ? 1 31 111 H6 . H 0 ? ? ? 1 32 111 1H7 . H 0 ? ? ? 0 33 111 2H7 . H 0 ? ? ? 0 34 111 1H10 . H 0 ? ? ? 0 35 111 2H10 . H 0 ? ? ? 0 36 111 1H12 . H 0 ? ? ? 0 37 111 2H12 . H 0 ? ? ? 0 38 111 1H14 . H 0 ? ? ? 0 39 111 2H14 . H 0 ? ? ? 0 40 111 3H14 . H 0 ? ? ? 0 41 111 H8 . H 0 ? ? ? 1 42 111 H17 . H 0 ? ? ? 1 43 111 1H9 . H 0 ? ? ? 0 44 111 2H9 . H 0 ? ? ? 0 45 111 1H11 . H 0 ? ? ? 0 46 111 2H11 . H 0 ? ? ? 0 47 111 HN2 . H 0 ? ? ? 1 48 111 1H13 . H 0 ? ? ? 0 49 111 2H13 . H 0 ? ? ? 0 50 111 3H13 . H 0 ? ? ? 0 51 111 HNA . H 0 ? ? ? 1 52 111 HOA . H 0 ? ? ? 1 53 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 111 O5 S2 DOUB 1 111 S2 O4 DOUB 2 111 S2 C13 SING 3 111 S2 N2 SING 4 111 C13 1H13 SING 5 111 C13 2H13 SING 6 111 C13 3H13 SING 7 111 N2 C17 SING 8 111 N2 HN2 SING 9 111 C17 C11 SING 10 111 C17 C9 SING 11 111 C17 H17 SING 12 111 C11 N1 SING 13 111 C11 1H11 SING 14 111 C11 2H11 SING 15 111 C9 C8 SING 16 111 C9 1H9 SING 17 111 C9 2H9 SING 18 111 C8 C20 SING 19 111 C8 N1 SING 20 111 C8 H8 SING 21 111 C20 OB DOUB 22 111 C20 NA SING 23 111 NA OA SING 24 111 NA HNA SING 25 111 OA HOA SING 26 111 N1 S1 SING 27 111 S1 O1 DOUB 28 111 S1 O2 DOUB 29 111 S1 C1 SING 30 111 C1 C2 AROM 31 111 C1 C6 AROM 32 111 C2 C3 AROM 33 111 C2 H2 SING 34 111 C3 C4 AROM 35 111 C3 H3 SING 36 111 C4 C5 AROM 37 111 C4 O3 SING 38 111 C5 C6 AROM 39 111 C5 H5 SING 40 111 C6 H6 SING 41 111 O3 C7 SING 42 111 C7 C10 SING 43 111 C7 1H7 SING 44 111 C7 2H7 SING 45 111 C10 C12 SING 46 111 C10 1H10 SING 47 111 C10 2H10 SING 48 111 C12 C14 SING 49 111 C12 1H12 SING 50 111 C12 2H12 SING 51 111 C14 1H14 SING 52 111 C14 2H14 SING 53 111 C14 3H14 SING 54 # data_112 # _chem_comp.id 112 _chem_comp.name 'THIOPHOSPHORIC ACID O-((ADENOSYL-PHOSPHO)PHOSPHO)-S-ACETAMIDYL-DIESTER' _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C12 H19 N6 O13 P3 S1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 580.296 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 112 NS . N 0 ? ? ? 1 1 112 C2S . C 0 ? ? ? 1 2 112 O2S . O 0 ? ? ? 1 3 112 C1S . C 0 ? ? ? 1 4 112 PG . P 0 ? ? ? 1 5 112 S1G . S 0 ? ? ? 1 6 112 O2G . O 0 ? ? ? 1 7 112 O3G . O 0 ? ? ? 1 8 112 PB . P 0 ? ? ? 1 9 112 O1B . O 0 ? ? ? 1 10 112 O2B . O 0 ? ? ? 1 11 112 O3B . O 0 ? ? ? 1 12 112 PA . P 0 ? ? ? 1 13 112 O1A . O 0 ? ? ? 1 14 112 O2A . O 0 ? ? ? 1 15 112 O3A . O 0 ? ? ? 1 16 112 O5* . O 0 ? ? ? 1 17 112 C5* . C 0 ? ? ? 1 18 112 C4* . C 0 ? ? ? 1 19 112 O4* . O 0 ? ? ? 1 20 112 C3* . C 0 ? ? ? 1 21 112 O3* . O 0 ? ? ? 1 22 112 C2* . C 0 ? ? ? 1 23 112 O2* . O 0 ? ? ? 1 24 112 C1* . C 0 ? ? ? 1 25 112 N9 . N 0 ? ? ? 1 26 112 C8 . C 0 ? ? ? 1 27 112 N7 . N 0 ? ? ? 1 28 112 C5 . C 0 ? ? ? 1 29 112 C6 . C 0 ? ? ? 1 30 112 N6 . N 0 ? ? ? 1 31 112 N1 . N 0 ? ? ? 1 32 112 C2 . C 0 ? ? ? 1 33 112 N3 . N 0 ? ? ? 1 34 112 C4 . C 0 ? ? ? 1 35 112 1HNS . H 0 ? ? ? 0 36 112 2HNS . H 0 ? ? ? 0 37 112 1H1S . H 0 ? ? ? 0 38 112 2H1S . H 0 ? ? ? 0 39 112 2HOG . H 0 ? ? ? 0 40 112 2HOB . H 0 ? ? ? 0 41 112 2HOA . H 0 ? ? ? 0 42 112 1H5* . H 0 ? ? ? 0 43 112 2H5* . H 0 ? ? ? 0 44 112 H4* . H 0 ? ? ? 1 45 112 H3* . H 0 ? ? ? 1 46 112 *HO3 . H 0 ? ? ? 0 47 112 H2* . H 0 ? ? ? 1 48 112 *HO2 . H 0 ? ? ? 0 49 112 H1* . H 0 ? ? ? 1 50 112 H8 . H 0 ? ? ? 1 51 112 H2 . H 0 ? ? ? 1 52 112 1HN6 . H 0 ? ? ? 0 53 112 2HN6 . H 0 ? ? ? 0 54 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 112 NS C2S SING 1 112 NS 1HNS SING 2 112 NS 2HNS SING 3 112 C2S O2S DOUB 4 112 C2S C1S SING 5 112 C1S S1G SING 6 112 C1S 1H1S SING 7 112 C1S 2H1S SING 8 112 PG O3B SING 9 112 PG S1G SING 10 112 PG O2G SING 11 112 PG O3G DOUB 12 112 O2G 2HOG SING 13 112 PB O1B DOUB 14 112 PB O2B SING 15 112 PB O3B SING 16 112 PB O3A SING 17 112 O2B 2HOB SING 18 112 PA O1A DOUB 19 112 PA O2A SING 20 112 PA O3A SING 21 112 PA O5* SING 22 112 O2A 2HOA SING 23 112 O5* C5* SING 24 112 C5* C4* SING 25 112 C5* 1H5* SING 26 112 C5* 2H5* SING 27 112 C4* O4* SING 28 112 C4* C3* SING 29 112 C4* H4* SING 30 112 O4* C1* SING 31 112 C3* O3* SING 32 112 C3* C2* SING 33 112 C3* H3* SING 34 112 O3* *HO3 SING 35 112 C2* O2* SING 36 112 C2* C1* SING 37 112 C2* H2* SING 38 112 O2* *HO2 SING 39 112 C1* N9 SING 40 112 C1* H1* SING 41 112 N9 C8 SING 42 112 N9 C4 SING 43 112 C8 N7 DOUB 44 112 C8 H8 SING 45 112 N7 C5 SING 46 112 C5 C6 SING 47 112 C5 C4 DOUB 48 112 C6 N6 SING 49 112 C6 N1 DOUB 50 112 N6 1HN6 SING 51 112 N6 2HN6 SING 52 112 N1 C2 SING 53 112 C2 N3 DOUB 54 112 C2 H2 SING 55 112 N3 C4 SING 56 # data_113 # _chem_comp.id 113 _chem_comp.name ;7,8-DIHYDROXY-1-METHOXY-3-METHYL-10-OXO-4,10-DIHYDRO-1H,3H-PYRANO[4,3-B]CHROMENE-9-CARBOXYLIC ACID ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C15 H14 O8' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 322.271 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 113 C1 . C 0 ? ? ? 1 1 113 C2 . C 0 ? ? ? 1 2 113 C3 . C 0 ? ? ? 1 3 113 C4 . C 0 ? ? ? 1 4 113 C5 . C 0 ? ? ? 1 5 113 C6 . C 0 ? ? ? 1 6 113 O8 . O 0 ? ? ? 1 7 113 C9 . C 0 ? ? ? 1 8 113 C10 . C 0 ? ? ? 1 9 113 C11 . C 0 ? ? ? 1 10 113 C12 . C 0 ? ? ? 1 11 113 C13 . C 0 ? ? ? 1 12 113 O14 . O 0 ? ? ? 1 13 113 C15 . C 0 ? ? ? 1 14 113 O16 . O 0 ? ? ? 1 15 113 O17 . O 0 ? ? ? 1 16 113 C18 . C 0 ? ? ? 1 17 113 O19 . O 0 ? ? ? 1 18 113 O20 . O 0 ? ? ? 1 19 113 C22 . C 0 ? ? ? 1 20 113 C26 . C 0 ? ? ? 1 21 113 O30 . O 0 ? ? ? 1 22 113 O31 . O 0 ? ? ? 1 23 113 H2 . H 0 ? ? ? 1 24 113 H16 . H 0 ? ? ? 1 25 113 H17 . H 0 ? ? ? 1 26 113 H19 . H 0 ? ? ? 1 27 113 1H12 . H 0 ? ? ? 0 28 113 2H12 . H 0 ? ? ? 0 29 113 H13 . H 0 ? ? ? 1 30 113 H15 . H 0 ? ? ? 1 31 113 1H22 . H 0 ? ? ? 0 32 113 2H22 . H 0 ? ? ? 0 33 113 3H22 . H 0 ? ? ? 0 34 113 1H26 . H 0 ? ? ? 0 35 113 2H26 . H 0 ? ? ? 0 36 113 3H26 . H 0 ? ? ? 0 37 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 113 C1 C2 DOUB 1 113 C1 C6 SING 2 113 C1 O17 SING 3 113 C2 C3 SING 4 113 C2 H2 SING 5 113 C3 C4 DOUB 6 113 C3 O8 SING 7 113 C4 C5 SING 8 113 C4 C11 SING 9 113 C5 C6 DOUB 10 113 C5 C18 SING 11 113 C6 O16 SING 12 113 O8 C9 SING 13 113 C9 C10 DOUB 14 113 C9 C12 SING 15 113 C10 C11 SING 16 113 C10 C15 SING 17 113 C11 O31 DOUB 18 113 C12 C13 SING 19 113 C12 1H12 SING 20 113 C12 2H12 SING 21 113 C13 O14 SING 22 113 C13 C26 SING 23 113 C13 H13 SING 24 113 O14 C15 SING 25 113 C15 O20 SING 26 113 C15 H15 SING 27 113 O16 H16 SING 28 113 O17 H17 SING 29 113 C18 O19 SING 30 113 C18 O30 DOUB 31 113 O19 H19 SING 32 113 O20 C22 SING 33 113 C22 1H22 SING 34 113 C22 2H22 SING 35 113 C22 3H22 SING 36 113 C26 1H26 SING 37 113 C26 2H26 SING 38 113 C26 3H26 SING 39 # data_114 # _chem_comp.id 114 _chem_comp.name COMPACTIN _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C23 H36 O6' _chem_comp.pdbx_synonyms MEVASTATIN _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 408.534 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 114 O1A . O 0 ? ? ? 1 1 114 O1B . O 0 ? ? ? 1 2 114 O3 . O 0 ? ? ? 1 3 114 O5 . O 0 ? ? ? 1 4 114 O14 . O 0 ? ? ? 1 5 114 O18 . O 0 ? ? ? 1 6 114 C1 . C 0 ? ? ? 1 7 114 C2 . C 0 ? ? ? 1 8 114 C3 . C 0 ? ? ? 1 9 114 C4 . C 0 ? ? ? 1 10 114 C5 . C 0 ? ? ? 1 11 114 C6 . C 0 ? ? ? 1 12 114 C7 . C 0 ? ? ? 1 13 114 C8 . C 0 ? ? ? 1 14 114 C9 . C 0 ? ? ? 1 15 114 C10 . C 0 ? ? ? 1 16 114 C11 . C 0 ? ? ? 1 17 114 C12 . C 0 ? ? ? 1 18 114 C17 . C 0 ? ? ? 1 19 114 C16 . C 0 ? ? ? 1 20 114 C15 . C 0 ? ? ? 1 21 114 C14 . C 0 ? ? ? 1 22 114 C13 . C 0 ? ? ? 1 23 114 C9A . C 0 ? ? ? 1 24 114 C18 . C 0 ? ? ? 1 25 114 C19 . C 0 ? ? ? 1 26 114 C20 . C 0 ? ? ? 1 27 114 C21 . C 0 ? ? ? 1 28 114 C22 . C 0 ? ? ? 1 29 114 H13 . H 0 ? ? ? 1 30 114 H1B . H 0 ? ? ? 1 31 114 1H2 . H 0 ? ? ? 0 32 114 2H2 . H 0 ? ? ? 0 33 114 H3 . H 0 ? ? ? 1 34 114 HO3 . H 0 ? ? ? 1 35 114 1H4 . H 0 ? ? ? 0 36 114 2H4 . H 0 ? ? ? 0 37 114 H5 . H 0 ? ? ? 1 38 114 HO5 . H 0 ? ? ? 1 39 114 1H6 . H 0 ? ? ? 0 40 114 2H6 . H 0 ? ? ? 0 41 114 1H7 . H 0 ? ? ? 0 42 114 2H7 . H 0 ? ? ? 0 43 114 H8 . H 0 ? ? ? 1 44 114 H9 . H 0 ? ? ? 1 45 114 1H9A . H 0 ? ? ? 0 46 114 2H9A . H 0 ? ? ? 0 47 114 3H9A . H 0 ? ? ? 0 48 114 H10 . H 0 ? ? ? 1 49 114 H11 . H 0 ? ? ? 1 50 114 H14 . H 0 ? ? ? 1 51 114 H17 . H 0 ? ? ? 1 52 114 1H16 . H 0 ? ? ? 0 53 114 2H16 . H 0 ? ? ? 0 54 114 1H15 . H 0 ? ? ? 0 55 114 2H15 . H 0 ? ? ? 0 56 114 H19 . H 0 ? ? ? 1 57 114 1H20 . H 0 ? ? ? 0 58 114 2H20 . H 0 ? ? ? 0 59 114 1H21 . H 0 ? ? ? 0 60 114 2H21 . H 0 ? ? ? 0 61 114 3H21 . H 0 ? ? ? 0 62 114 1H22 . H 0 ? ? ? 0 63 114 2H22 . H 0 ? ? ? 0 64 114 3H22 . H 0 ? ? ? 0 65 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 114 O1A C1 DOUB 1 114 O1B C1 SING 2 114 O1B H1B SING 3 114 O3 C3 SING 4 114 O3 HO3 SING 5 114 O5 C5 SING 6 114 O5 HO5 SING 7 114 O14 C14 SING 8 114 O14 C18 SING 9 114 O18 C18 DOUB 10 114 C1 C2 SING 11 114 C2 C3 SING 12 114 C2 1H2 SING 13 114 C2 2H2 SING 14 114 C3 C4 SING 15 114 C3 H3 SING 16 114 C4 C5 SING 17 114 C4 1H4 SING 18 114 C4 2H4 SING 19 114 C5 C6 SING 20 114 C5 H5 SING 21 114 C6 C7 SING 22 114 C6 1H6 SING 23 114 C6 2H6 SING 24 114 C7 C8 SING 25 114 C7 1H7 SING 26 114 C7 2H7 SING 27 114 C8 C9 SING 28 114 C8 C13 SING 29 114 C8 H8 SING 30 114 C9 C10 SING 31 114 C9 C9A SING 32 114 C9 H9 SING 33 114 C10 C11 DOUB 34 114 C10 H10 SING 35 114 C11 C12 SING 36 114 C11 H11 SING 37 114 C12 C17 DOUB 38 114 C12 C13 SING 39 114 C17 C16 SING 40 114 C17 H17 SING 41 114 C16 C15 SING 42 114 C16 1H16 SING 43 114 C16 2H16 SING 44 114 C15 C14 SING 45 114 C15 1H15 SING 46 114 C15 2H15 SING 47 114 C14 C13 SING 48 114 C14 H14 SING 49 114 C13 H13 SING 50 114 C9A 1H9A SING 51 114 C9A 2H9A SING 52 114 C9A 3H9A SING 53 114 C18 C19 SING 54 114 C19 C20 SING 55 114 C19 C22 SING 56 114 C19 H19 SING 57 114 C20 C21 SING 58 114 C20 1H20 SING 59 114 C20 2H20 SING 60 114 C21 1H21 SING 61 114 C21 2H21 SING 62 114 C21 3H21 SING 63 114 C22 1H22 SING 64 114 C22 2H22 SING 65 114 C22 3H22 SING 66 # data_115 # _chem_comp.id 115 _chem_comp.name '7-[3-(4-FLUORO-PHENYL)-1-ISOPROPYL-1H-INDOL-2-YL]-3,5-DIHYDROXY-HEPTANOIC ACID' _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C24 H28 N1 O4 F1' _chem_comp.pdbx_synonyms FLUVASTATIN _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 413.488 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 115 C10 . C 0 ? ? ? 1 1 115 C15 . C 0 ? ? ? 1 2 115 C14 . C 0 ? ? ? 1 3 115 C13 . C 0 ? ? ? 1 4 115 C12 . C 0 ? ? ? 1 5 115 C11 . C 0 ? ? ? 1 6 115 C8 . C 0 ? ? ? 1 7 115 C9 . C 0 ? ? ? 1 8 115 N1 . N 0 ? ? ? 1 9 115 C83 . C 0 ? ? ? 1 10 115 C82 . C 0 ? ? ? 1 11 115 C81 . C 0 ? ? ? 1 12 115 C86 . C 0 ? ? ? 1 13 115 C85 . C 0 ? ? ? 1 14 115 C84 . C 0 ? ? ? 1 15 115 F1 . F 0 ? ? ? 1 16 115 O1B . O 0 ? ? ? 1 17 115 O1A . O 0 ? ? ? 1 18 115 O3 . O 0 ? ? ? 1 19 115 C1 . C 0 ? ? ? 1 20 115 C2 . C 0 ? ? ? 1 21 115 C3 . C 0 ? ? ? 1 22 115 C4 . C 0 ? ? ? 1 23 115 C5 . C 0 ? ? ? 1 24 115 C6 . C 0 ? ? ? 1 25 115 C7 . C 0 ? ? ? 1 26 115 C91 . C 0 ? ? ? 1 27 115 C92 . C 0 ? ? ? 1 28 115 C93 . C 0 ? ? ? 1 29 115 O5 . O 0 ? ? ? 1 30 115 H1B . H 0 ? ? ? 1 31 115 1H2 . H 0 ? ? ? 0 32 115 2H2 . H 0 ? ? ? 0 33 115 H3 . H 0 ? ? ? 1 34 115 HO3 . H 0 ? ? ? 1 35 115 1H4 . H 0 ? ? ? 0 36 115 2H4 . H 0 ? ? ? 0 37 115 1H6 . H 0 ? ? ? 0 38 115 2H6 . H 0 ? ? ? 0 39 115 1H7 . H 0 ? ? ? 0 40 115 2H7 . H 0 ? ? ? 0 41 115 H5 . H 0 ? ? ? 1 42 115 HO5 . H 0 ? ? ? 1 43 115 H11 . H 0 ? ? ? 1 44 115 H12 . H 0 ? ? ? 1 45 115 H13 . H 0 ? ? ? 1 46 115 H14 . H 0 ? ? ? 1 47 115 H91 . H 0 ? ? ? 1 48 115 1H92 . H 0 ? ? ? 0 49 115 2H92 . H 0 ? ? ? 0 50 115 3H92 . H 0 ? ? ? 0 51 115 1H93 . H 0 ? ? ? 0 52 115 2H93 . H 0 ? ? ? 0 53 115 3H93 . H 0 ? ? ? 0 54 115 H82 . H 0 ? ? ? 1 55 115 H83 . H 0 ? ? ? 1 56 115 H85 . H 0 ? ? ? 1 57 115 H86 . H 0 ? ? ? 1 58 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 115 C10 C15 DOUB 1 115 C10 C11 SING 2 115 C10 C8 SING 3 115 C15 C14 SING 4 115 C15 N1 SING 5 115 C14 C13 DOUB 6 115 C14 H14 SING 7 115 C13 C12 SING 8 115 C13 H13 SING 9 115 C12 C11 DOUB 10 115 C12 H12 SING 11 115 C11 H11 SING 12 115 C8 C9 DOUB 13 115 C8 C81 SING 14 115 C9 N1 SING 15 115 C9 C7 SING 16 115 N1 C91 SING 17 115 C83 C82 AROM 18 115 C83 C84 AROM 19 115 C83 H83 SING 20 115 C82 C81 AROM 21 115 C82 H82 SING 22 115 C81 C86 AROM 23 115 C86 C85 AROM 24 115 C86 H86 SING 25 115 C85 C84 AROM 26 115 C85 H85 SING 27 115 C84 F1 SING 28 115 O1B C1 SING 29 115 O1B H1B SING 30 115 O1A C1 DOUB 31 115 O3 C3 SING 32 115 O3 HO3 SING 33 115 C1 C2 SING 34 115 C2 C3 SING 35 115 C2 1H2 SING 36 115 C2 2H2 SING 37 115 C3 C4 SING 38 115 C3 H3 SING 39 115 C4 C5 SING 40 115 C4 1H4 SING 41 115 C4 2H4 SING 42 115 C5 C6 SING 43 115 C5 O5 SING 44 115 C5 H5 SING 45 115 C6 C7 SING 46 115 C6 1H6 SING 47 115 C6 2H6 SING 48 115 C7 1H7 SING 49 115 C7 2H7 SING 50 115 C91 C92 SING 51 115 C91 C93 SING 52 115 C91 H91 SING 53 115 C92 1H92 SING 54 115 C92 2H92 SING 55 115 C92 3H92 SING 56 115 C93 1H93 SING 57 115 C93 2H93 SING 58 115 C93 3H93 SING 59 115 O5 HO5 SING 60 # data_116 # _chem_comp.id 116 _chem_comp.name ;7-[4-(4-FLUORO-PHENYL)-5-HYDROXYMETHYL-2,6-DIISOPROPYL-PYRIDIN-3-YL]-3,5-DIHYDROXY-HEPTANOIC ACID ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C26 H36 N1 O5 F1' _chem_comp.pdbx_synonyms CERIVASTATIN _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 461.573 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 116 C14 . C 0 ? ? ? 1 1 116 O13 . O 0 ? ? ? 1 2 116 C13 . C 0 ? ? ? 1 3 116 C15 . C 0 ? ? ? 1 4 116 C17 . C 0 ? ? ? 1 5 116 C16 . C 0 ? ? ? 1 6 116 C8 . C 0 ? ? ? 1 7 116 C10 . C 0 ? ? ? 1 8 116 C9 . C 0 ? ? ? 1 9 116 N1 . N 0 ? ? ? 1 10 116 C12 . C 0 ? ? ? 1 11 116 C11 . C 0 ? ? ? 1 12 116 C83 . C 0 ? ? ? 1 13 116 C82 . C 0 ? ? ? 1 14 116 C81 . C 0 ? ? ? 1 15 116 C86 . C 0 ? ? ? 1 16 116 C85 . C 0 ? ? ? 1 17 116 C84 . C 0 ? ? ? 1 18 116 F1 . F 0 ? ? ? 1 19 116 O1B . O 0 ? ? ? 1 20 116 O1A . O 0 ? ? ? 1 21 116 O3 . O 0 ? ? ? 1 22 116 C1 . C 0 ? ? ? 1 23 116 C2 . C 0 ? ? ? 1 24 116 C3 . C 0 ? ? ? 1 25 116 C4 . C 0 ? ? ? 1 26 116 C5 . C 0 ? ? ? 1 27 116 C6 . C 0 ? ? ? 1 28 116 C7 . C 0 ? ? ? 1 29 116 C91 . C 0 ? ? ? 1 30 116 C92 . C 0 ? ? ? 1 31 116 C93 . C 0 ? ? ? 1 32 116 O5 . O 0 ? ? ? 1 33 116 H1A . H 0 ? ? ? 1 34 116 1H2 . H 0 ? ? ? 0 35 116 2H2 . H 0 ? ? ? 0 36 116 H3 . H 0 ? ? ? 1 37 116 HO3 . H 0 ? ? ? 1 38 116 1H4 . H 0 ? ? ? 0 39 116 2H4 . H 0 ? ? ? 0 40 116 H5 . H 0 ? ? ? 1 41 116 HO5 . H 0 ? ? ? 1 42 116 1H6 . H 0 ? ? ? 0 43 116 2H6 . H 0 ? ? ? 0 44 116 1H7 . H 0 ? ? ? 0 45 116 2H7 . H 0 ? ? ? 0 46 116 1H13 . H 0 ? ? ? 0 47 116 2H13 . H 0 ? ? ? 0 48 116 1H14 . H 0 ? ? ? 0 49 116 2H14 . H 0 ? ? ? 0 50 116 3H14 . H 0 ? ? ? 0 51 116 H15 . H 0 ? ? ? 1 52 116 1H16 . H 0 ? ? ? 0 53 116 2H16 . H 0 ? ? ? 0 54 116 3H16 . H 0 ? ? ? 0 55 116 1H17 . H 0 ? ? ? 0 56 116 2H17 . H 0 ? ? ? 0 57 116 3H17 . H 0 ? ? ? 0 58 116 H82 . H 0 ? ? ? 1 59 116 H83 . H 0 ? ? ? 1 60 116 H85 . H 0 ? ? ? 1 61 116 H86 . H 0 ? ? ? 1 62 116 H91 . H 0 ? ? ? 1 63 116 1H92 . H 0 ? ? ? 0 64 116 2H92 . H 0 ? ? ? 0 65 116 3H92 . H 0 ? ? ? 0 66 116 1H93 . H 0 ? ? ? 0 67 116 2H93 . H 0 ? ? ? 0 68 116 3H93 . H 0 ? ? ? 0 69 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 116 C14 O13 SING 1 116 C14 1H14 SING 2 116 C14 2H14 SING 3 116 C14 3H14 SING 4 116 O13 C13 SING 5 116 C13 C11 SING 6 116 C13 1H13 SING 7 116 C13 2H13 SING 8 116 C15 C17 SING 9 116 C15 C16 SING 10 116 C15 C12 SING 11 116 C15 H15 SING 12 116 C17 1H17 SING 13 116 C17 2H17 SING 14 116 C17 3H17 SING 15 116 C16 1H16 SING 16 116 C16 2H16 SING 17 116 C16 3H16 SING 18 116 C8 C10 AROM 19 116 C8 C11 AROM 20 116 C8 C81 SING 21 116 C10 C9 AROM 22 116 C10 C7 SING 23 116 C9 N1 AROM 24 116 C9 C91 SING 25 116 N1 C12 AROM 26 116 C12 C11 AROM 27 116 C83 C82 AROM 28 116 C83 C84 AROM 29 116 C83 H83 SING 30 116 C82 C81 AROM 31 116 C82 H82 SING 32 116 C81 C86 AROM 33 116 C86 C85 AROM 34 116 C86 H86 SING 35 116 C85 C84 AROM 36 116 C85 H85 SING 37 116 C84 F1 SING 38 116 O1B C1 DOUB 39 116 O1A C1 SING 40 116 O1A H1A SING 41 116 O3 C3 SING 42 116 O3 HO3 SING 43 116 C1 C2 SING 44 116 C2 C3 SING 45 116 C2 1H2 SING 46 116 C2 2H2 SING 47 116 C3 C4 SING 48 116 C3 H3 SING 49 116 C4 C5 SING 50 116 C4 1H4 SING 51 116 C4 2H4 SING 52 116 C5 C6 SING 53 116 C5 O5 SING 54 116 C5 H5 SING 55 116 C6 C7 SING 56 116 C6 1H6 SING 57 116 C6 2H6 SING 58 116 C7 1H7 SING 59 116 C7 2H7 SING 60 116 C91 C92 SING 61 116 C91 C93 SING 62 116 C91 H91 SING 63 116 C92 1H92 SING 64 116 C92 2H92 SING 65 116 C92 3H92 SING 66 116 C93 1H93 SING 67 116 C93 2H93 SING 68 116 C93 3H93 SING 69 116 O5 HO5 SING 70 # data_117 # _chem_comp.id 117 _chem_comp.name ;7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCARBAMOYL-PYRROL-1-YL]- 3,5-DIHYDROXY-HEPTANOIC ACID ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C33 H35 N2 O5 F1' _chem_comp.pdbx_synonyms ATORVASTATIN _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 558.648 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 117 C17 . C 0 ? ? ? 1 1 117 C12 . C 0 ? ? ? 1 2 117 C13 . C 0 ? ? ? 1 3 117 C14 . C 0 ? ? ? 1 4 117 C15 . C 0 ? ? ? 1 5 117 C16 . C 0 ? ? ? 1 6 117 C83 . C 0 ? ? ? 1 7 117 C82 . C 0 ? ? ? 1 8 117 C81 . C 0 ? ? ? 1 9 117 C86 . C 0 ? ? ? 1 10 117 C85 . C 0 ? ? ? 1 11 117 C84 . C 0 ? ? ? 1 12 117 F1 . F 0 ? ? ? 1 13 117 C8 . C 0 ? ? ? 1 14 117 C19 . C 0 ? ? ? 1 15 117 C20 . C 0 ? ? ? 1 16 117 C21 . C 0 ? ? ? 1 17 117 C22 . C 0 ? ? ? 1 18 117 C23 . C 0 ? ? ? 1 19 117 C24 . C 0 ? ? ? 1 20 117 O1B . O 0 ? ? ? 1 21 117 O1A . O 0 ? ? ? 1 22 117 O3 . O 0 ? ? ? 1 23 117 C1 . C 0 ? ? ? 1 24 117 C2 . C 0 ? ? ? 1 25 117 C3 . C 0 ? ? ? 1 26 117 C4 . C 0 ? ? ? 1 27 117 C5 . C 0 ? ? ? 1 28 117 C6 . C 0 ? ? ? 1 29 117 C7 . C 0 ? ? ? 1 30 117 N1 . N 0 ? ? ? 1 31 117 C10 . C 0 ? ? ? 1 32 117 C11 . C 0 ? ? ? 1 33 117 C18 . C 0 ? ? ? 1 34 117 N2 . N 0 ? ? ? 1 35 117 O18 . O 0 ? ? ? 1 36 117 C9 . C 0 ? ? ? 1 37 117 C91 . C 0 ? ? ? 1 38 117 C93 . C 0 ? ? ? 1 39 117 C92 . C 0 ? ? ? 1 40 117 O5 . O 0 ? ? ? 1 41 117 H1B . H 0 ? ? ? 1 42 117 1H2 . H 0 ? ? ? 0 43 117 2H2 . H 0 ? ? ? 0 44 117 H3 . H 0 ? ? ? 1 45 117 HO3 . H 0 ? ? ? 1 46 117 1H4 . H 0 ? ? ? 0 47 117 2H4 . H 0 ? ? ? 0 48 117 H5 . H 0 ? ? ? 1 49 117 HO5 . H 0 ? ? ? 1 50 117 1H6 . H 0 ? ? ? 0 51 117 2H6 . H 0 ? ? ? 0 52 117 1H7 . H 0 ? ? ? 0 53 117 2H7 . H 0 ? ? ? 0 54 117 H91 . H 0 ? ? ? 1 55 117 1H92 . H 0 ? ? ? 0 56 117 2H92 . H 0 ? ? ? 0 57 117 3H92 . H 0 ? ? ? 0 58 117 1H93 . H 0 ? ? ? 0 59 117 2H93 . H 0 ? ? ? 0 60 117 3H93 . H 0 ? ? ? 0 61 117 H82 . H 0 ? ? ? 1 62 117 H83 . H 0 ? ? ? 1 63 117 H85 . H 0 ? ? ? 1 64 117 H86 . H 0 ? ? ? 1 65 117 HN2 . H 0 ? ? ? 1 66 117 H20 . H 0 ? ? ? 1 67 117 H21 . H 0 ? ? ? 1 68 117 H22 . H 0 ? ? ? 1 69 117 H23 . H 0 ? ? ? 1 70 117 H24 . H 0 ? ? ? 1 71 117 H13 . H 0 ? ? ? 1 72 117 H14 . H 0 ? ? ? 1 73 117 H15 . H 0 ? ? ? 1 74 117 H16 . H 0 ? ? ? 1 75 117 H17 . H 0 ? ? ? 1 76 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 117 C17 C12 AROM 1 117 C17 C16 AROM 2 117 C17 H17 SING 3 117 C12 C13 AROM 4 117 C12 C10 SING 5 117 C13 C14 AROM 6 117 C13 H13 SING 7 117 C14 C15 AROM 8 117 C14 H14 SING 9 117 C15 C16 AROM 10 117 C15 H15 SING 11 117 C16 H16 SING 12 117 C83 C82 AROM 13 117 C83 C84 AROM 14 117 C83 H83 SING 15 117 C82 C81 AROM 16 117 C82 H82 SING 17 117 C81 C86 AROM 18 117 C81 C8 SING 19 117 C86 C85 AROM 20 117 C86 H86 SING 21 117 C85 C84 AROM 22 117 C85 H85 SING 23 117 C84 F1 SING 24 117 C8 N1 SING 25 117 C8 C10 DOUB 26 117 C19 C20 AROM 27 117 C19 C24 AROM 28 117 C19 N2 SING 29 117 C20 C21 AROM 30 117 C20 H20 SING 31 117 C21 C22 AROM 32 117 C21 H21 SING 33 117 C22 C23 AROM 34 117 C22 H22 SING 35 117 C23 C24 AROM 36 117 C23 H23 SING 37 117 C24 H24 SING 38 117 O1B C1 SING 39 117 O1B H1B SING 40 117 O1A C1 DOUB 41 117 O3 C3 SING 42 117 O3 HO3 SING 43 117 C1 C2 SING 44 117 C2 C3 SING 45 117 C2 1H2 SING 46 117 C2 2H2 SING 47 117 C3 C4 SING 48 117 C3 H3 SING 49 117 C4 C5 SING 50 117 C4 1H4 SING 51 117 C4 2H4 SING 52 117 C5 C6 SING 53 117 C5 O5 SING 54 117 C5 H5 SING 55 117 C6 C7 SING 56 117 C6 1H6 SING 57 117 C6 2H6 SING 58 117 C7 N1 SING 59 117 C7 1H7 SING 60 117 C7 2H7 SING 61 117 N1 C9 SING 62 117 C10 C11 SING 63 117 C11 C18 SING 64 117 C11 C9 DOUB 65 117 C18 N2 SING 66 117 C18 O18 DOUB 67 117 N2 HN2 SING 68 117 C9 C91 SING 69 117 C91 C93 SING 70 117 C91 C92 SING 71 117 C91 H91 SING 72 117 C93 1H93 SING 73 117 C93 2H93 SING 74 117 C93 3H93 SING 75 117 C92 1H92 SING 76 117 C92 2H92 SING 77 117 C92 3H92 SING 78 117 O5 HO5 SING 79 # data_118 # _chem_comp.id 118 _chem_comp.name 'TETRAPHENYLANTIMONIUM ION' _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C24 H20 SB1' _chem_comp.pdbx_formal_charge 1+ _chem_comp.pdbx_release_status REL _chem_comp.mon_nstd_flag n _chem_comp.formula_weight 430.172 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 118 SB . SB 1 ? ? ? 0 1 118 C1A . C 0 ? ? ? 1 2 118 C2A . C 0 ? ? ? 1 3 118 C3A . C 0 ? ? ? 1 4 118 C4A . C 0 ? ? ? 1 5 118 C5A . C 0 ? ? ? 1 6 118 C6A . C 0 ? ? ? 1 7 118 C1C . C 0 ? ? ? 1 8 118 C6C . C 0 ? ? ? 1 9 118 C5C . C 0 ? ? ? 1 10 118 C4C . C 0 ? ? ? 1 11 118 C3C . C 0 ? ? ? 1 12 118 C2C . C 0 ? ? ? 1 13 118 C1D . C 0 ? ? ? 1 14 118 C6D . C 0 ? ? ? 1 15 118 C5D . C 0 ? ? ? 1 16 118 C4D . C 0 ? ? ? 1 17 118 C3D . C 0 ? ? ? 1 18 118 C2D . C 0 ? ? ? 1 19 118 C6B . C 0 ? ? ? 1 20 118 C5B . C 0 ? ? ? 1 21 118 C4B . C 0 ? ? ? 1 22 118 C3B . C 0 ? ? ? 1 23 118 C2B . C 0 ? ? ? 1 24 118 C1B . C 0 ? ? ? 1 25 118 H2A . H 0 ? ? ? 1 26 118 H3A . H 0 ? ? ? 1 27 118 H4A . H 0 ? ? ? 1 28 118 H5A . H 0 ? ? ? 1 29 118 H6A . H 0 ? ? ? 1 30 118 H2B . H 0 ? ? ? 1 31 118 H3B . H 0 ? ? ? 1 32 118 H4B . H 0 ? ? ? 1 33 118 H5B . H 0 ? ? ? 1 34 118 H6B . H 0 ? ? ? 1 35 118 H2C . H 0 ? ? ? 1 36 118 H3C . H 0 ? ? ? 1 37 118 H4C . H 0 ? ? ? 1 38 118 H5C . H 0 ? ? ? 1 39 118 H6C . H 0 ? ? ? 1 40 118 H2D . H 0 ? ? ? 1 41 118 H3D . H 0 ? ? ? 1 42 118 H4D . H 0 ? ? ? 1 43 118 H5D . H 0 ? ? ? 1 44 118 H6D . H 0 ? ? ? 1 45 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 118 SB C1A SING 1 118 SB C1C SING 2 118 SB C1D SING 3 118 SB C1B SING 4 118 C1A C2A SING 5 118 C1A C6A DOUB 6 118 C2A C3A DOUB 7 118 C2A H2A SING 8 118 C3A C4A SING 9 118 C3A H3A SING 10 118 C4A C5A DOUB 11 118 C4A H4A SING 12 118 C5A C6A SING 13 118 C5A H5A SING 14 118 C6A H6A SING 15 118 C1C C6C SING 16 118 C1C C2C DOUB 17 118 C6C C5C DOUB 18 118 C6C H6C SING 19 118 C5C C4C SING 20 118 C5C H5C SING 21 118 C4C C3C DOUB 22 118 C4C H4C SING 23 118 C3C C2C SING 24 118 C3C H3C SING 25 118 C2C H2C SING 26 118 C1D C6D SING 27 118 C1D C2D DOUB 28 118 C6D C5D DOUB 29 118 C6D H6D SING 30 118 C5D C4D SING 31 118 C5D H5D SING 32 118 C4D C3D DOUB 33 118 C4D H4D SING 34 118 C3D C2D SING 35 118 C3D H3D SING 36 118 C2D H2D SING 37 118 C6B C5B DOUB 38 118 C6B C1B SING 39 118 C6B H6B SING 40 118 C5B C4B SING 41 118 C5B H5B SING 42 118 C4B C3B DOUB 43 118 C4B H4B SING 44 118 C3B C2B SING 45 118 C3B H3B SING 46 118 C2B C1B DOUB 47 118 C2B H2B SING 48 # data_119 # _chem_comp.id 119 _chem_comp.name 'TETRAPHENYLPHOSPHONIUM ION' _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C24 H20 P1' _chem_comp.pdbx_formal_charge 1+ _chem_comp.pdbx_release_status REL _chem_comp.mon_nstd_flag n _chem_comp.formula_weight 339.396 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 119 P . P 1 ? ? ? 1 1 119 C1A . C 0 ? ? ? 1 2 119 C2A . C 0 ? ? ? 1 3 119 C3A . C 0 ? ? ? 1 4 119 C4A . C 0 ? ? ? 1 5 119 C5A . C 0 ? ? ? 1 6 119 C6A . C 0 ? ? ? 1 7 119 C1C . C 0 ? ? ? 1 8 119 C6C . C 0 ? ? ? 1 9 119 C5C . C 0 ? ? ? 1 10 119 C4C . C 0 ? ? ? 1 11 119 C3C . C 0 ? ? ? 1 12 119 C2C . C 0 ? ? ? 1 13 119 C1D . C 0 ? ? ? 1 14 119 C6D . C 0 ? ? ? 1 15 119 C5D . C 0 ? ? ? 1 16 119 C4D . C 0 ? ? ? 1 17 119 C3D . C 0 ? ? ? 1 18 119 C2D . C 0 ? ? ? 1 19 119 C6B . C 0 ? ? ? 1 20 119 C5B . C 0 ? ? ? 1 21 119 C4B . C 0 ? ? ? 1 22 119 C3B . C 0 ? ? ? 1 23 119 C2B . C 0 ? ? ? 1 24 119 C1B . C 0 ? ? ? 1 25 119 H2A . H 0 ? ? ? 1 26 119 H3A . H 0 ? ? ? 1 27 119 H4A . H 0 ? ? ? 1 28 119 H5A . H 0 ? ? ? 1 29 119 H6A . H 0 ? ? ? 1 30 119 H2B . H 0 ? ? ? 1 31 119 H3B . H 0 ? ? ? 1 32 119 H4B . H 0 ? ? ? 1 33 119 H5B . H 0 ? ? ? 1 34 119 H6B . H 0 ? ? ? 1 35 119 H2C . H 0 ? ? ? 1 36 119 H3C . H 0 ? ? ? 1 37 119 H4C . H 0 ? ? ? 1 38 119 H5C . H 0 ? ? ? 1 39 119 H6C . H 0 ? ? ? 1 40 119 H2D . H 0 ? ? ? 1 41 119 H3D . H 0 ? ? ? 1 42 119 H4D . H 0 ? ? ? 1 43 119 H5D . H 0 ? ? ? 1 44 119 H6D . H 0 ? ? ? 1 45 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 119 P C1A SING 1 119 P C1C SING 2 119 P C1D SING 3 119 P C1B SING 4 119 C1A C2A SING 5 119 C1A C6A DOUB 6 119 C2A C3A DOUB 7 119 C2A H2A SING 8 119 C3A C4A SING 9 119 C3A H3A SING 10 119 C4A C5A DOUB 11 119 C4A H4A SING 12 119 C5A C6A SING 13 119 C5A H5A SING 14 119 C6A H6A SING 15 119 C1C C6C DOUB 16 119 C1C C2C SING 17 119 C6C C5C SING 18 119 C6C H6C SING 19 119 C5C C4C DOUB 20 119 C5C H5C SING 21 119 C4C C3C SING 22 119 C4C H4C SING 23 119 C3C C2C DOUB 24 119 C3C H3C SING 25 119 C2C H2C SING 26 119 C1D C6D DOUB 27 119 C1D C2D SING 28 119 C6D C5D SING 29 119 C6D H6D SING 30 119 C5D C4D DOUB 31 119 C5D H5D SING 32 119 C4D C3D SING 33 119 C4D H4D SING 34 119 C3D C2D DOUB 35 119 C3D H3D SING 36 119 C2D H2D SING 37 119 C6B C5B DOUB 38 119 C6B C1B SING 39 119 C6B H6B SING 40 119 C5B C4B SING 41 119 C5B H5B SING 42 119 C4B C3B DOUB 43 119 C4B H4B SING 44 119 C3B C2B SING 45 119 C3B H3B SING 46 119 C2B C1B DOUB 47 119 C2B H2B SING 48 # data_11O # _chem_comp.id 11O _chem_comp.name '(TRANS-12,13-EPOXY)-11-HYDROXY-9(Z)-OCTADECENOIC ACID' _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C18 H32 O4' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 312.448 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 11O C1 . C 0 ? ? ? 1 1 11O C2 . C 0 ? ? ? 1 2 11O C3 . C 0 ? ? ? 1 3 11O C4 . C 0 ? ? ? 1 4 11O C5 . C 0 ? ? ? 1 5 11O C6 . C 0 ? ? ? 1 6 11O C7 . C 0 ? ? ? 1 7 11O C8 . C 0 ? ? ? 1 8 11O C9 . C 0 ? ? ? 1 9 11O C10 . C 0 ? ? ? 1 10 11O C11 . C 0 ? ? ? 1 11 11O C12 . C 0 ? ? ? 1 12 11O C13 . C 0 ? ? ? 1 13 11O C14 . C 0 ? ? ? 1 14 11O C15 . C 0 ? ? ? 1 15 11O C16 . C 0 ? ? ? 1 16 11O C17 . C 0 ? ? ? 1 17 11O C18 . C 0 ? ? ? 1 18 11O O19 . O 0 ? ? ? 1 19 11O O20 . O 0 ? ? ? 1 20 11O O21 . O 0 ? ? ? 1 21 11O O22 . O 0 ? ? ? 1 22 11O 1H2O . H 0 ? ? ? 0 23 11O 1H2 . H 0 ? ? ? 0 24 11O 2H2 . H 0 ? ? ? 0 25 11O 1H3 . H 0 ? ? ? 0 26 11O 2H3 . H 0 ? ? ? 0 27 11O 1H4 . H 0 ? ? ? 0 28 11O 2H4 . H 0 ? ? ? 0 29 11O 1H5 . H 0 ? ? ? 0 30 11O 2H5 . H 0 ? ? ? 0 31 11O 1H6 . H 0 ? ? ? 0 32 11O 2H6 . H 0 ? ? ? 0 33 11O 1H7 . H 0 ? ? ? 0 34 11O 2H7 . H 0 ? ? ? 0 35 11O 1H8 . H 0 ? ? ? 0 36 11O 2H8 . H 0 ? ? ? 0 37 11O 1H9 . H 0 ? ? ? 0 38 11O 1H10 . H 0 ? ? ? 0 39 11O 1H11 . H 0 ? ? ? 0 40 11O 1H21 . H 0 ? ? ? 0 41 11O 1H12 . H 0 ? ? ? 0 42 11O 1H13 . H 0 ? ? ? 0 43 11O 1H14 . H 0 ? ? ? 0 44 11O 2H14 . H 0 ? ? ? 0 45 11O 1H15 . H 0 ? ? ? 0 46 11O 2H15 . H 0 ? ? ? 0 47 11O 1H16 . H 0 ? ? ? 0 48 11O 2H16 . H 0 ? ? ? 0 49 11O 1H17 . H 0 ? ? ? 0 50 11O 2H17 . H 0 ? ? ? 0 51 11O 1H18 . H 0 ? ? ? 0 52 11O 2H18 . H 0 ? ? ? 0 53 11O 3H18 . H 0 ? ? ? 0 54 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 11O C1 C2 SING 1 11O C1 O19 DOUB 2 11O C1 O20 SING 3 11O C2 C3 SING 4 11O C2 1H2 SING 5 11O C2 2H2 SING 6 11O C3 C4 SING 7 11O C3 1H3 SING 8 11O C3 2H3 SING 9 11O C4 C5 SING 10 11O C4 1H4 SING 11 11O C4 2H4 SING 12 11O C5 C6 SING 13 11O C5 1H5 SING 14 11O C5 2H5 SING 15 11O C6 C7 SING 16 11O C6 1H6 SING 17 11O C6 2H6 SING 18 11O C7 C8 SING 19 11O C7 1H7 SING 20 11O C7 2H7 SING 21 11O C8 C9 SING 22 11O C8 1H8 SING 23 11O C8 2H8 SING 24 11O C9 C10 DOUB 25 11O C9 1H9 SING 26 11O C10 C11 SING 27 11O C10 1H10 SING 28 11O C11 C12 SING 29 11O C11 O21 SING 30 11O C11 1H11 SING 31 11O C12 C13 SING 32 11O C12 O22 SING 33 11O C12 1H12 SING 34 11O C13 C14 SING 35 11O C13 O22 SING 36 11O C13 1H13 SING 37 11O C14 C15 SING 38 11O C14 1H14 SING 39 11O C14 2H14 SING 40 11O C15 C16 SING 41 11O C15 1H15 SING 42 11O C15 2H15 SING 43 11O C16 C17 SING 44 11O C16 1H16 SING 45 11O C16 2H16 SING 46 11O C17 C18 SING 47 11O C17 1H17 SING 48 11O C17 2H17 SING 49 11O C18 1H18 SING 50 11O C18 2H18 SING 51 11O C18 3H18 SING 52 11O O20 1H2O SING 53 11O O21 1H21 SING 54 # data_11R # _chem_comp.id 11R _chem_comp.name 'RUTHENIUM WIRE, 11 CARBON LINKER' _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C51 H55 N7 O1 RU1' _chem_comp.pdbx_synonyms ;BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[11-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)UNDECYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM ; _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 883.112 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 11R CM2 . C 0 4.33 -.826 25.934 1 1 11R NNG . N 0 3.713 -.404 24.681 0 2 11R CM1 . C 0 2.518 -1.102 24.209 1 3 11R CNE . C 0 4.276 .645 23.933 1 4 11R CNF . C 0 5.405 1.322 24.408 1 5 11R CNA . C 0 5.969 2.366 23.681 1 6 11R CNB . C 0 5.418 2.737 22.464 1 7 11R CNC . C 0 4.308 2.066 21.974 1 8 11R CND . C 0 3.728 1.023 22.698 1 9 11R OL5 . O 0 7.069 3.03 24.174 1 10 11R CX6 . C 0 6.98 3.705 25.431 1 11 11R CX5 . C 0 6.79 5.199 25.206 1 12 11R CX4 . C 0 6.707 5.945 26.532 1 13 11R CX3 . C 0 6.763 7.455 26.322 1 14 11R CX2 . C 0 5.373 8.073 26.188 1 15 11R CL6 . C 0 5.335 9.454 26.845 1 16 11R CL5 . C 0 4.731 10.488 25.901 1 17 11R CL4 . C 0 5.747 10.935 24.855 1 18 11R CL3 . C 0 5.249 12.17 24.115 1 19 11R CL2 . C 0 6.273 12.651 23.088 1 20 11R CL1 . C 0 7.28 13.642 23.672 1 21 11R CAL . C 0 7.414 14.86 22.782 1 22 11R CAK . C 0 6.299 15.835 22.651 1 23 11R CAJ . C 0 5.047 15.776 23.282 1 24 11R CAB . C 0 6.577 16.961 21.759 1 25 11R CAC . C 0 5.559 17.976 21.551 1 26 11R CAH . C 0 4.27 17.867 22.235 1 27 11R CAI . C 0 4.062 16.766 23.078 1 28 11R CAG . C 0 3.361 18.888 21.975 1 29 11R CAF . C 0 3.723 19.929 21.099 1 30 11R CAE . C 0 4.982 19.984 20.468 1 31 11R NAD . N 0 5.888 19.02 20.695 1 32 11R NAA . N 0 7.778 17.131 21.075 1 33 11R CAN . C 0 8.762 16.226 21.223 1 34 11R CAM . C 0 8.597 15.102 22.06 1 35 11R RU . RU 0 7.803 18.851 19.9 0 36 11R NCL . N 0 7.82 20.581 18.775 1 37 11R CCK . C 0 8.442 21.711 19.141 1 38 11R CCJ . C 0 8.392 22.829 18.306 1 39 11R CCI . C 0 7.698 22.776 17.096 1 40 11R CCG . C 0 7.116 20.502 17.565 1 41 11R CCH . C 0 7.051 21.603 16.714 1 42 11R CCF . C 0 6.485 19.165 17.324 1 43 11R CCE . C 0 5.697 18.852 16.112 1 44 11R CCD . C 0 5.198 17.627 16.018 1 45 11R CCC . C 0 5.469 16.707 17.119 1 46 11R CCB . C 0 6.192 17.119 18.168 1 47 11R NCA . N 0 6.666 18.301 18.243 1 48 11R NBL . N 0 9.711 18.677 19.144 1 49 11R CBK . C 0 9.985 18.257 17.901 1 50 11R CBJ . C 0 11.313 18.172 17.481 1 51 11R CBI . C 0 12.349 18.523 18.349 1 52 11R CBG . C 0 10.726 19.035 20.036 1 53 11R CBH . C 0 12.061 18.96 19.641 1 54 11R CBF . C 0 10.218 19.479 21.376 1 55 11R CBE . C 0 11.123 19.902 22.467 1 56 11R CBD . C 0 10.559 20.274 23.607 1 57 11R CBC . C 0 9.1 20.231 23.677 1 58 11R CBB . C 0 8.391 19.827 22.614 1 59 11R NBA . N 0 8.947 19.47 21.522 1 60 11R 3HM2 . H 0 3.757 -1.588 26.386 0 61 11R 2HM2 . H 0 4.393 -.008 26.601 0 62 11R 1HM2 . H 0 5.298 -1.199 25.734 0 63 11R 3HM1 . H 0 2.72 -1.564 23.278 0 64 11R 2HM1 . H 0 2.227 -1.84 24.902 0 65 11R 1HM1 . H 0 1.729 -.41 24.097 0 66 11R HNF . H 0 5.849 1.061 25.359 1 67 11R HNB . H 0 5.86 3.544 21.893 1 68 11R HNC . H 0 3.892 2.362 21.022 1 69 11R HND . H 0 2.862 .518 22.291 1 70 11R 1HX6 . H 0 7.889 3.546 26.011 0 71 11R 2HX6 . H 0 6.134 3.339 26.016 0 72 11R 1HX5 . H 0 5.875 5.366 24.635 0 73 11R 2HX5 . H 0 7.621 5.584 24.611 0 74 11R 1HX4 . H 0 7.534 5.638 27.175 0 75 11R 2HX4 . H 0 5.785 5.673 27.045 0 76 11R 1HX3 . H 0 7.339 7.68 25.423 0 77 11R 2HX3 . H 0 7.289 7.904 27.163 0 78 11R 1HX2 . H 0 4.624 7.432 26.656 0 79 11R 2HX2 . H 0 5.121 8.153 25.128 0 80 11R 1HL6 . H 0 6.339 9.788 27.116 0 81 11R 2HL6 . H 0 4.732 9.42 27.753 0 82 11R 1HL5 . H 0 4.401 11.354 26.479 0 83 11R 2HL5 . H 0 3.855 10.066 25.404 0 84 11R 1HL4 . H 0 5.919 10.127 24.142 0 85 11R 2HL4 . H 0 6.699 11.165 25.338 0 86 11R 1HL3 . H 0 5.037 12.958 24.839 0 87 11R 2HL3 . H 0 4.314 11.93 23.605 0 88 11R 1HL2 . H 0 5.743 13.108 22.25 0 89 11R 2HL2 . H 0 6.816 11.789 22.695 0 90 11R 1HL1 . H 0 8.252 13.154 23.766 0 91 11R 2HL1 . H 0 6.969 13.957 24.67 0 92 11R HAJ . H 0 4.822 14.954 23.945 1 93 11R HAI . H 0 3.119 16.666 23.589 1 94 11R HAG . H 0 2.383 18.881 22.441 1 95 11R HAF . H 0 3.007 20.719 20.903 1 96 11R HAE . H 0 5.218 20.804 19.801 1 97 11R HAN . H 0 9.695 16.361 20.691 1 98 11R HAM . H 0 9.416 14.399 22.15 1 99 11R HCK . H 0 8.982 21.759 20.079 1 100 11R HCJ . H 0 8.894 23.743 18.599 1 101 11R HCI . H 0 7.664 23.647 16.453 1 102 11R HCH . H 0 6.512 21.56 15.776 1 103 11R HCE . H 0 5.535 19.581 15.336 1 104 11R HCD . H 0 4.616 17.322 15.164 1 105 11R HCC . H 0 5.086 15.701 17.09 1 106 11R HCB . H 0 6.379 16.425 18.968 1 107 11R HBK . H 0 9.184 17.984 17.226 1 108 11R HBJ . H 0 11.54 17.832 16.478 1 109 11R HBI . H 0 13.378 18.455 18.017 1 110 11R HBH . H 0 12.865 19.232 20.313 1 111 11R HBE . H 0 12.193 19.91 22.346 1 112 11R HBD . H 0 11.152 20.595 24.447 1 113 11R HBC . H 0 8.596 20.524 24.582 1 114 11R HBB . H 0 7.32 19.805 22.694 1 115 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 11R CM2 NNG SING 1 11R CM2 3HM2 SING 2 11R CM2 2HM2 SING 3 11R CM2 1HM2 SING 4 11R NNG CM1 SING 5 11R NNG CNE SING 6 11R CM1 3HM1 SING 7 11R CM1 2HM1 SING 8 11R CM1 1HM1 SING 9 11R CNE CND AROM 10 11R CNE CNF AROM 11 11R CNF CNA AROM 12 11R CNF HNF SING 13 11R CNA CNB AROM 14 11R CNA OL5 SING 15 11R CNB CNC AROM 16 11R CNB HNB SING 17 11R CNC CND AROM 18 11R CNC HNC SING 19 11R CND HND SING 20 11R OL5 CX6 SING 21 11R CX6 CX5 SING 22 11R CX6 1HX6 SING 23 11R CX6 2HX6 SING 24 11R CX5 CX4 SING 25 11R CX5 1HX5 SING 26 11R CX5 2HX5 SING 27 11R CX4 CX3 SING 28 11R CX4 1HX4 SING 29 11R CX4 2HX4 SING 30 11R CX3 CX2 SING 31 11R CX3 1HX3 SING 32 11R CX3 2HX3 SING 33 11R CX2 CL6 SING 34 11R CX2 1HX2 SING 35 11R CX2 2HX2 SING 36 11R CL6 CL5 SING 37 11R CL6 1HL6 SING 38 11R CL6 2HL6 SING 39 11R CL5 CL4 SING 40 11R CL5 1HL5 SING 41 11R CL5 2HL5 SING 42 11R CL4 CL3 SING 43 11R CL4 1HL4 SING 44 11R CL4 2HL4 SING 45 11R CL3 CL2 SING 46 11R CL3 1HL3 SING 47 11R CL3 2HL3 SING 48 11R CL2 CL1 SING 49 11R CL2 1HL2 SING 50 11R CL2 2HL2 SING 51 11R CL1 CAL SING 52 11R CL1 1HL1 SING 53 11R CL1 2HL1 SING 54 11R CAL CAK AROM 55 11R CAL CAM AROM 56 11R CAK CAJ AROM 57 11R CAK CAB AROM 58 11R CAJ CAI AROM 59 11R CAJ HAJ SING 60 11R CAB CAC AROM 61 11R CAB NAA AROM 62 11R CAC CAH AROM 63 11R CAC NAD AROM 64 11R CAH CAI AROM 65 11R CAH CAG AROM 66 11R CAI HAI SING 67 11R CAG CAF AROM 68 11R CAG HAG SING 69 11R CAF CAE AROM 70 11R CAF HAF SING 71 11R CAE NAD AROM 72 11R CAE HAE SING 73 11R NAD RU SING 74 11R NAA CAN AROM 75 11R NAA RU SING 76 11R CAN CAM AROM 77 11R CAN HAN SING 78 11R CAM HAM SING 79 11R RU NCL SING 80 11R RU NCA SING 81 11R RU NBL SING 82 11R RU NBA SING 83 11R NCL CCK AROM 84 11R NCL CCG AROM 85 11R CCK CCJ AROM 86 11R CCK HCK SING 87 11R CCJ CCI AROM 88 11R CCJ HCJ SING 89 11R CCI CCH AROM 90 11R CCI HCI SING 91 11R CCG CCH AROM 92 11R CCG CCF SING 93 11R CCH HCH SING 94 11R CCF CCE AROM 95 11R CCF NCA AROM 96 11R CCE CCD AROM 97 11R CCE HCE SING 98 11R CCD CCC AROM 99 11R CCD HCD SING 100 11R CCC CCB AROM 101 11R CCC HCC SING 102 11R CCB NCA AROM 103 11R CCB HCB SING 104 11R NBL CBK AROM 105 11R NBL CBG AROM 106 11R CBK CBJ AROM 107 11R CBK HBK SING 108 11R CBJ CBI AROM 109 11R CBJ HBJ SING 110 11R CBI CBH AROM 111 11R CBI HBI SING 112 11R CBG CBH AROM 113 11R CBG CBF SING 114 11R CBH HBH SING 115 11R CBF CBE AROM 116 11R CBF NBA AROM 117 11R CBE CBD AROM 118 11R CBE HBE SING 119 11R CBD CBC AROM 120 11R CBD HBD SING 121 11R CBC CBB AROM 122 11R CBC HBC SING 123 11R CBB NBA AROM 124 11R CBB HBB SING 125 # data_120 # _chem_comp.id 120 _chem_comp.name 2-(2-OXO-1,2-DIHYDRO-PYRIDIN-3-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C13 H12 N5 O1' _chem_comp.pdbx_formal_charge 1+ _chem_comp.pdbx_release_status REL _chem_comp.mon_nstd_flag n _chem_comp.formula_weight 254.271 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 120 C1 . C 0 ? ? ? 1 1 120 C2 . C 0 ? ? ? 1 2 120 C3 . C 0 ? ? ? 1 3 120 C4 . C 0 ? ? ? 1 4 120 C5 . C 0 ? ? ? 1 5 120 C6 . C 0 ? ? ? 1 6 120 C7 . C 0 ? ? ? 1 7 120 N1 . N 0 ? ? ? 1 8 120 N2 . N 1 ? ? ? 1 9 120 N3 . N 0 ? ? ? 1 10 120 N4 . N 0 ? ? ? 1 11 120 C8 . C 0 ? ? ? 1 12 120 'C1'' . C 0 ? ? ? 1 13 120 'C2'' . C 0 ? ? ? 1 14 120 'C3'' . C 0 ? ? ? 1 15 120 'C4'' . C 0 ? ? ? 1 16 120 'N5'' . N 0 ? ? ? 1 17 120 'C6'' . C 0 ? ? ? 1 18 120 'O6'' . O 0 ? ? ? 1 19 120 HC2 . H 0 ? ? ? 1 20 120 HC3 . H 0 ? ? ? 1 21 120 HC6 . H 0 ? ? ? 1 22 120 1HH1 . H 0 ? ? ? 0 23 120 2HH1 . H 0 ? ? ? 0 24 120 1HH2 . H 0 ? ? ? 0 25 120 2HH2 . H 0 ? ? ? 0 26 120 HN3 . H 0 ? ? ? 1 27 120 'HC2'' . H 0 ? ? ? 0 28 120 'HC3'' . H 0 ? ? ? 0 29 120 'HC4'' . H 0 ? ? ? 0 30 120 'HN5'' . H 0 ? ? ? 0 31 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 120 C1 C2 SING 1 120 C1 C6 DOUB 2 120 C1 C7 SING 3 120 C2 HC2 SING 4 120 C2 C3 DOUB 5 120 C3 HC3 SING 6 120 C3 C4 SING 7 120 C4 C5 DOUB 8 120 C4 N3 SING 9 120 C5 C6 SING 10 120 C5 N4 SING 11 120 C6 HC6 SING 12 120 C7 N1 SING 13 120 C7 N2 DOUB 14 120 N1 1HH1 SING 15 120 N1 2HH1 SING 16 120 N2 1HH2 SING 17 120 N2 2HH2 SING 18 120 N3 HN3 SING 19 120 N3 C8 SING 20 120 N4 C8 DOUB 21 120 C8 'C1'' SING 22 120 'C1'' 'C2'' DOUB 23 120 'C1'' 'C6'' SING 24 120 'C2'' 'HC2'' SING 25 120 'C2'' 'C3'' SING 26 120 'C3'' 'HC3'' SING 27 120 'C3'' 'C4'' DOUB 28 120 'C4'' 'HC4'' SING 29 120 'C4'' 'N5'' SING 30 120 'N5'' 'C6'' SING 31 120 'N5'' 'HN5'' SING 32 120 'C6'' 'O6'' DOUB 33 # data_121 # _chem_comp.id 121 _chem_comp.name 2-(3-HYDROXY-PYRIDIN-2-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C13 H12 N5 O1' _chem_comp.pdbx_formal_charge 1+ _chem_comp.pdbx_release_status REL _chem_comp.mon_nstd_flag n _chem_comp.formula_weight 254.271 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 121 C1 . C 0 ? ? ? 1 1 121 C2 . C 0 ? ? ? 1 2 121 C3 . C 0 ? ? ? 1 3 121 C4 . C 0 ? ? ? 1 4 121 C5 . C 0 ? ? ? 1 5 121 C6 . C 0 ? ? ? 1 6 121 C7 . C 0 ? ? ? 1 7 121 N1 . N 0 ? ? ? 1 8 121 N2 . N 1 ? ? ? 1 9 121 N3 . N 0 ? ? ? 1 10 121 N4 . N 0 ? ? ? 1 11 121 C8 . C 0 ? ? ? 1 12 121 'C1'' . C 0 ? ? ? 1 13 121 'N2'' . N 0 ? ? ? 1 14 121 'C3'' . C 0 ? ? ? 1 15 121 'C4'' . C 0 ? ? ? 1 16 121 'C5'' . C 0 ? ? ? 1 17 121 'C6'' . C 0 ? ? ? 1 18 121 'O6'' . O 0 ? ? ? 1 19 121 HC2 . H 0 ? ? ? 1 20 121 HC3 . H 0 ? ? ? 1 21 121 HC6 . H 0 ? ? ? 1 22 121 1HH1 . H 0 ? ? ? 0 23 121 2HH1 . H 0 ? ? ? 0 24 121 1HH2 . H 0 ? ? ? 0 25 121 2HH2 . H 0 ? ? ? 0 26 121 HN3 . H 0 ? ? ? 1 27 121 'HC3'' . H 0 ? ? ? 0 28 121 'HC4'' . H 0 ? ? ? 0 29 121 'HC5'' . H 0 ? ? ? 0 30 121 HO6 . H 0 ? ? ? 1 31 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 121 C1 C2 SING 1 121 C1 C6 DOUB 2 121 C1 C7 SING 3 121 C2 HC2 SING 4 121 C2 C3 DOUB 5 121 C3 HC3 SING 6 121 C3 C4 SING 7 121 C4 C5 DOUB 8 121 C4 N3 SING 9 121 C5 C6 SING 10 121 C5 N4 SING 11 121 C6 HC6 SING 12 121 C7 N1 SING 13 121 C7 N2 DOUB 14 121 N1 1HH1 SING 15 121 N1 2HH1 SING 16 121 N2 1HH2 SING 17 121 N2 2HH2 SING 18 121 N3 C8 SING 19 121 N3 HN3 SING 20 121 N4 C8 DOUB 21 121 C8 'C1'' SING 22 121 'C1'' 'N2'' DOUB 23 121 'C1'' 'C6'' SING 24 121 'N2'' 'C3'' SING 25 121 'C3'' 'HC3'' SING 26 121 'C3'' 'C4'' DOUB 27 121 'C4'' 'HC4'' SING 28 121 'C4'' 'C5'' SING 29 121 'C5'' 'HC5'' SING 30 121 'C5'' 'C6'' DOUB 31 121 'C6'' 'O6'' SING 32 121 'O6'' HO6 SING 33 # data_122 # _chem_comp.id 122 _chem_comp.name 2-(2-HYDROXY-PHENYL)-3H-BENZOIMIDAZOLE-5-CARBOXAMIDINE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C14 H13 N4 O1' _chem_comp.pdbx_formal_charge 1+ _chem_comp.pdbx_release_status REL _chem_comp.mon_nstd_flag n _chem_comp.formula_weight 253.283 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 122 C1 . C 0 ? ? ? 1 1 122 C2 . C 0 ? ? ? 1 2 122 C3 . C 0 ? ? ? 1 3 122 C4 . C 0 ? ? ? 1 4 122 C5 . C 0 ? ? ? 1 5 122 C6 . C 0 ? ? ? 1 6 122 C7 . C 0 ? ? ? 1 7 122 N1 . N 0 ? ? ? 1 8 122 N2 . N 1 ? ? ? 1 9 122 N3 . N 0 ? ? ? 1 10 122 N4 . N 0 ? ? ? 1 11 122 C8 . C 0 ? ? ? 1 12 122 'C1'' . C 0 ? ? ? 1 13 122 'C2'' . C 0 ? ? ? 1 14 122 'C3'' . C 0 ? ? ? 1 15 122 'C4'' . C 0 ? ? ? 1 16 122 'C5'' . C 0 ? ? ? 1 17 122 'C6'' . C 0 ? ? ? 1 18 122 'O6'' . O 0 ? ? ? 1 19 122 HC2 . H 0 ? ? ? 1 20 122 HC3 . H 0 ? ? ? 1 21 122 HC6 . H 0 ? ? ? 1 22 122 1HH1 . H 0 ? ? ? 0 23 122 2HH1 . H 0 ? ? ? 0 24 122 1HH2 . H 0 ? ? ? 0 25 122 2HH2 . H 0 ? ? ? 0 26 122 HN4 . H 0 ? ? ? 1 27 122 'HC2'' . H 0 ? ? ? 0 28 122 'HC3'' . H 0 ? ? ? 0 29 122 'HC4'' . H 0 ? ? ? 0 30 122 HO6 . H 0 ? ? ? 1 31 122 'HC5'' . H 0 ? ? ? 0 32 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 122 C1 C2 SING 1 122 C1 C6 DOUB 2 122 C1 C7 SING 3 122 C2 HC2 SING 4 122 C2 C3 DOUB 5 122 C3 HC3 SING 6 122 C3 C4 SING 7 122 C4 C5 DOUB 8 122 C4 N3 SING 9 122 C5 C6 SING 10 122 C5 N4 SING 11 122 C6 HC6 SING 12 122 C7 N1 SING 13 122 C7 N2 DOUB 14 122 N1 1HH1 SING 15 122 N1 2HH1 SING 16 122 N2 1HH2 SING 17 122 N2 2HH2 SING 18 122 N3 C8 DOUB 19 122 N4 C8 SING 20 122 N4 HN4 SING 21 122 C8 'C1'' SING 22 122 'C1'' 'C2'' DOUB 23 122 'C1'' 'C6'' SING 24 122 'C2'' 'HC2'' SING 25 122 'C2'' 'C3'' SING 26 122 'C3'' 'HC3'' SING 27 122 'C3'' 'C4'' DOUB 28 122 'C4'' 'HC4'' SING 29 122 'C4'' 'C5'' SING 30 122 'C5'' 'C6'' DOUB 31 122 'C5'' 'HC5'' SING 32 122 'C6'' 'O6'' SING 33 122 'O6'' HO6 SING 34 # data_123 # _chem_comp.id 123 _chem_comp.name 2-(2-HYDROXY-5-METHOXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C15 H15 N4 O2' _chem_comp.pdbx_formal_charge 1+ _chem_comp.pdbx_release_status REL _chem_comp.mon_nstd_flag n _chem_comp.formula_weight 283.309 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 123 C1 . C 0 ? ? ? 1 1 123 C2 . C 0 ? ? ? 1 2 123 C3 . C 0 ? ? ? 1 3 123 C4 . C 0 ? ? ? 1 4 123 C5 . C 0 ? ? ? 1 5 123 C6 . C 0 ? ? ? 1 6 123 C7 . C 0 ? ? ? 1 7 123 N1 . N 0 ? ? ? 1 8 123 N2 . N 1 ? ? ? 1 9 123 N3 . N 0 ? ? ? 1 10 123 N4 . N 0 ? ? ? 1 11 123 C8 . C 0 ? ? ? 1 12 123 'C1'' . C 0 ? ? ? 1 13 123 'C2'' . C 0 ? ? ? 1 14 123 'C3'' . C 0 ? ? ? 1 15 123 'O3'' . O 0 ? ? ? 1 16 123 CM3 . C 0 ? ? ? 1 17 123 'C4'' . C 0 ? ? ? 1 18 123 'C5'' . C 0 ? ? ? 1 19 123 'C6'' . C 0 ? ? ? 1 20 123 'O6'' . O 0 ? ? ? 1 21 123 HC2 . H 0 ? ? ? 1 22 123 HC3 . H 0 ? ? ? 1 23 123 HC6 . H 0 ? ? ? 1 24 123 1HH1 . H 0 ? ? ? 0 25 123 2HH1 . H 0 ? ? ? 0 26 123 1HH2 . H 0 ? ? ? 0 27 123 2HH2 . H 0 ? ? ? 0 28 123 HN3 . H 0 ? ? ? 1 29 123 'HC2'' . H 0 ? ? ? 0 30 123 '1H3'' . H 0 ? ? ? 0 31 123 '2H3'' . H 0 ? ? ? 0 32 123 '3H3'' . H 0 ? ? ? 0 33 123 'HC4'' . H 0 ? ? ? 0 34 123 HO6 . H 0 ? ? ? 1 35 123 'HC5'' . H 0 ? ? ? 0 36 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 123 C1 C2 SING 1 123 C1 C6 DOUB 2 123 C1 C7 SING 3 123 C2 HC2 SING 4 123 C2 C3 DOUB 5 123 C3 HC3 SING 6 123 C3 C4 SING 7 123 C4 C5 DOUB 8 123 C4 N3 SING 9 123 C5 C6 SING 10 123 C5 N4 SING 11 123 C6 HC6 SING 12 123 C7 N1 SING 13 123 C7 N2 DOUB 14 123 N1 1HH1 SING 15 123 N1 2HH1 SING 16 123 N2 1HH2 SING 17 123 N2 2HH2 SING 18 123 N3 HN3 SING 19 123 N3 C8 SING 20 123 N4 C8 DOUB 21 123 C8 'C1'' SING 22 123 'C1'' 'C2'' DOUB 23 123 'C1'' 'C6'' SING 24 123 'C2'' 'HC2'' SING 25 123 'C2'' 'C3'' SING 26 123 'C3'' 'O3'' SING 27 123 'C3'' 'C4'' DOUB 28 123 'O3'' CM3 SING 29 123 CM3 '1H3'' SING 30 123 CM3 '2H3'' SING 31 123 CM3 '3H3'' SING 32 123 'C4'' 'HC4'' SING 33 123 'C4'' 'C5'' SING 34 123 'C5'' 'C6'' DOUB 35 123 'C5'' 'HC5'' SING 36 123 'C6'' 'O6'' SING 37 123 'O6'' HO6 SING 38 # data_124 # _chem_comp.id 124 _chem_comp.name 2-(2-HYDROXY-PHENYL)-1H-INDOLE-5-CARBOXAMIDINE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C15 H14 N3 O1' _chem_comp.pdbx_formal_charge 1+ _chem_comp.pdbx_release_status REL _chem_comp.mon_nstd_flag n _chem_comp.formula_weight 252.295 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 124 C1 . C 0 ? ? ? 1 1 124 C2 . C 0 ? ? ? 1 2 124 C3 . C 0 ? ? ? 1 3 124 C4 . C 0 ? ? ? 1 4 124 C5 . C 0 ? ? ? 1 5 124 C6 . C 0 ? ? ? 1 6 124 C7 . C 0 ? ? ? 1 7 124 N1 . N 0 ? ? ? 1 8 124 N2 . N 1 ? ? ? 1 9 124 N3 . N 0 ? ? ? 1 10 124 C9 . C 0 ? ? ? 1 11 124 C8 . C 0 ? ? ? 1 12 124 'C1'' . C 0 ? ? ? 1 13 124 'C2'' . C 0 ? ? ? 1 14 124 'C3'' . C 0 ? ? ? 1 15 124 'C4'' . C 0 ? ? ? 1 16 124 'C5'' . C 0 ? ? ? 1 17 124 'C6'' . C 0 ? ? ? 1 18 124 'O6'' . O 0 ? ? ? 1 19 124 HC2 . H 0 ? ? ? 1 20 124 HC3 . H 0 ? ? ? 1 21 124 HC6 . H 0 ? ? ? 1 22 124 HC9 . H 0 ? ? ? 1 23 124 1HH1 . H 0 ? ? ? 0 24 124 2HH1 . H 0 ? ? ? 0 25 124 1HH2 . H 0 ? ? ? 0 26 124 2HH2 . H 0 ? ? ? 0 27 124 HN3 . H 0 ? ? ? 1 28 124 'HC2'' . H 0 ? ? ? 0 29 124 'HC3'' . H 0 ? ? ? 0 30 124 'HC4'' . H 0 ? ? ? 0 31 124 HO6 . H 0 ? ? ? 1 32 124 'HC5'' . H 0 ? ? ? 0 33 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 124 C1 C2 SING 1 124 C1 C6 DOUB 2 124 C1 C7 SING 3 124 C2 HC2 SING 4 124 C2 C3 DOUB 5 124 C3 HC3 SING 6 124 C3 C4 SING 7 124 C4 C5 DOUB 8 124 C4 N3 SING 9 124 C5 C6 SING 10 124 C5 C9 SING 11 124 C6 HC6 SING 12 124 C7 N1 SING 13 124 C7 N2 DOUB 14 124 N1 1HH1 SING 15 124 N1 2HH1 SING 16 124 N2 1HH2 SING 17 124 N2 2HH2 SING 18 124 N3 HN3 SING 19 124 N3 C8 SING 20 124 C9 C8 DOUB 21 124 C9 HC9 SING 22 124 C8 'C1'' SING 23 124 'C1'' 'C2'' DOUB 24 124 'C1'' 'C6'' SING 25 124 'C2'' 'HC2'' SING 26 124 'C2'' 'C3'' SING 27 124 'C3'' 'HC3'' SING 28 124 'C3'' 'C4'' DOUB 29 124 'C4'' 'HC4'' SING 30 124 'C4'' 'C5'' SING 31 124 'C5'' 'C6'' DOUB 32 124 'C5'' 'HC5'' SING 33 124 'C6'' 'O6'' SING 34 124 'O6'' HO6 SING 35 # data_125 # _chem_comp.id 125 _chem_comp.name '2'-O-FLUOROETHYL-5-METHYL-URIDINE-5'-MONOPHOSPHATE' _chem_comp.type 'RNA linking' _chem_comp.pdbx_type ATOMN _chem_comp.formula 'C12 H18 N2 O9 F1 P1' _chem_comp.mon_nstd_parent_comp_id U _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 384.254 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 125 P . P 0 ? ? ? 1 1 125 O1P . O 0 ? ? ? 1 2 125 O2P . O 0 ? ? ? 1 3 125 O3P . O 0 ? ? ? 1 4 125 O5* . O 0 ? ? ? 1 5 125 C5* . C 0 ? ? ? 1 6 125 C4* . C 0 ? ? ? 1 7 125 O4* . O 0 ? ? ? 1 8 125 C3* . C 0 ? ? ? 1 9 125 O3* . O 0 ? ? ? 1 10 125 C2* . C 0 ? ? ? 1 11 125 O2* . O 0 ? ? ? 1 12 125 C1* . C 0 ? ? ? 1 13 125 N1 . N 0 ? ? ? 1 14 125 C2 . C 0 ? ? ? 1 15 125 O2 . O 0 ? ? ? 1 16 125 N3 . N 0 ? ? ? 1 17 125 C4 . C 0 ? ? ? 1 18 125 O4 . O 0 ? ? ? 1 19 125 C5 . C 0 ? ? ? 1 20 125 C5M . C 0 ? ? ? 1 21 125 C6 . C 0 ? ? ? 1 22 125 CA* . C 0 ? ? ? 1 23 125 CB* . C 0 ? ? ? 1 24 125 FC* . F 0 ? ? ? 1 25 125 2HOP . H 0 ? ? ? 0 26 125 3HOP . H 0 ? ? ? 0 27 125 1H5* . H 0 ? ? ? 0 28 125 2H5* . H 0 ? ? ? 0 29 125 H4* . H 0 ? ? ? 1 30 125 H3* . H 0 ? ? ? 1 31 125 H3T . H 0 ? ? ? 1 32 125 H2* . H 0 ? ? ? 1 33 125 H1* . H 0 ? ? ? 1 34 125 H3 . H 0 ? ? ? 1 35 125 1H5M . H 0 ? ? ? 0 36 125 2H5M . H 0 ? ? ? 0 37 125 3H5M . H 0 ? ? ? 0 38 125 H6 . H 0 ? ? ? 1 39 125 1HA* . H 0 ? ? ? 0 40 125 2HA* . H 0 ? ? ? 0 41 125 1HB* . H 0 ? ? ? 0 42 125 2HB* . H 0 ? ? ? 0 43 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 125 P O1P DOUB 1 125 P O2P SING 2 125 P O5* SING 3 125 P O3P SING 4 125 O2P 2HOP SING 5 125 O3P 3HOP SING 6 125 O5* C5* SING 7 125 C5* C4* SING 8 125 C5* 1H5* SING 9 125 C5* 2H5* SING 10 125 C4* O4* SING 11 125 C4* C3* SING 12 125 C4* H4* SING 13 125 O4* C1* SING 14 125 C3* C2* SING 15 125 C3* O3* SING 16 125 C3* H3* SING 17 125 O3* H3T SING 18 125 C2* C1* SING 19 125 C2* O2* SING 20 125 C2* H2* SING 21 125 O2* CA* SING 22 125 C1* N1 SING 23 125 C1* H1* SING 24 125 N1 C6 SING 25 125 N1 C2 SING 26 125 C2 O2 DOUB 27 125 C2 N3 SING 28 125 N3 C4 SING 29 125 N3 H3 SING 30 125 C4 O4 DOUB 31 125 C4 C5 SING 32 125 C5 C6 DOUB 33 125 C5 C5M SING 34 125 C5M 1H5M SING 35 125 C5M 2H5M SING 36 125 C5M 3H5M SING 37 125 C6 H6 SING 38 125 CA* CB* SING 39 125 CA* 1HA* SING 40 125 CA* 2HA* SING 41 125 CB* FC* SING 42 125 CB* 1HB* SING 43 125 CB* 2HB* SING 44 # data_126 # _chem_comp.id 126 _chem_comp.name '2'-O-METHYL-[TRI(OXYETHYL)]-5-METHYL-URIDINE-5'-MONOPHOSPHATE' _chem_comp.type 'RNA linking' _chem_comp.pdbx_type ATOMN _chem_comp.formula 'C17 H29 N2 O12 P1' _chem_comp.mon_nstd_parent_comp_id U _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 484.396 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 126 P . P 0 ? ? ? 1 1 126 O1P . O 0 ? ? ? 1 2 126 O2P . O 0 ? ? ? 1 3 126 O3P . O 0 ? ? ? 1 4 126 O5* . O 0 ? ? ? 1 5 126 C5* . C 0 ? ? ? 1 6 126 C4* . C 0 ? ? ? 1 7 126 O4* . O 0 ? ? ? 1 8 126 C3* . C 0 ? ? ? 1 9 126 O3* . O 0 ? ? ? 1 10 126 C2* . C 0 ? ? ? 1 11 126 O2* . O 0 ? ? ? 1 12 126 C1* . C 0 ? ? ? 1 13 126 N1 . N 0 ? ? ? 1 14 126 C2 . C 0 ? ? ? 1 15 126 O2 . O 0 ? ? ? 1 16 126 N3 . N 0 ? ? ? 1 17 126 C4 . C 0 ? ? ? 1 18 126 O4 . O 0 ? ? ? 1 19 126 C5 . C 0 ? ? ? 1 20 126 C5M . C 0 ? ? ? 1 21 126 C6 . C 0 ? ? ? 1 22 126 CA* . C 0 ? ? ? 1 23 126 CB* . C 0 ? ? ? 1 24 126 OC* . O 0 ? ? ? 1 25 126 CD* . C 0 ? ? ? 1 26 126 CE* . C 0 ? ? ? 1 27 126 OF* . O 0 ? ? ? 1 28 126 CG* . C 0 ? ? ? 1 29 126 CH* . C 0 ? ? ? 1 30 126 OI* . O 0 ? ? ? 1 31 126 CK* . C 0 ? ? ? 1 32 126 2HOP . H 0 ? ? ? 0 33 126 3HOP . H 0 ? ? ? 0 34 126 1H5* . H 0 ? ? ? 0 35 126 2H5* . H 0 ? ? ? 0 36 126 H4* . H 0 ? ? ? 1 37 126 H3* . H 0 ? ? ? 1 38 126 H3T . H 0 ? ? ? 1 39 126 H2* . H 0 ? ? ? 1 40 126 H1* . H 0 ? ? ? 1 41 126 H3 . H 0 ? ? ? 1 42 126 1H5M . H 0 ? ? ? 0 43 126 2H5M . H 0 ? ? ? 0 44 126 3H5M . H 0 ? ? ? 0 45 126 H6 . H 0 ? ? ? 1 46 126 1HA* . H 0 ? ? ? 0 47 126 2HA* . H 0 ? ? ? 0 48 126 1HB* . H 0 ? ? ? 0 49 126 2HB* . H 0 ? ? ? 0 50 126 1HD* . H 0 ? ? ? 0 51 126 2HD* . H 0 ? ? ? 0 52 126 1HE* . H 0 ? ? ? 0 53 126 2HE* . H 0 ? ? ? 0 54 126 1HG* . H 0 ? ? ? 0 55 126 2HG* . H 0 ? ? ? 0 56 126 1HH* . H 0 ? ? ? 0 57 126 2HH* . H 0 ? ? ? 0 58 126 1HK* . H 0 ? ? ? 0 59 126 2HK* . H 0 ? ? ? 0 60 126 3HK* . H 0 ? ? ? 0 61 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 126 P O1P DOUB 1 126 P O2P SING 2 126 P O5* SING 3 126 P O3P SING 4 126 O2P 2HOP SING 5 126 O3P 3HOP SING 6 126 O5* C5* SING 7 126 C5* C4* SING 8 126 C5* 1H5* SING 9 126 C5* 2H5* SING 10 126 C4* O4* SING 11 126 C4* C3* SING 12 126 C4* H4* SING 13 126 O4* C1* SING 14 126 C3* C2* SING 15 126 C3* O3* SING 16 126 C3* H3* SING 17 126 O3* H3T SING 18 126 C2* C1* SING 19 126 C2* O2* SING 20 126 C2* H2* SING 21 126 O2* CA* SING 22 126 C1* N1 SING 23 126 C1* H1* SING 24 126 N1 C6 SING 25 126 N1 C2 SING 26 126 C2 O2 DOUB 27 126 C2 N3 SING 28 126 N3 C4 SING 29 126 N3 H3 SING 30 126 C4 O4 DOUB 31 126 C4 C5 SING 32 126 C5 C6 DOUB 33 126 C5 C5M SING 34 126 C5M 1H5M SING 35 126 C5M 2H5M SING 36 126 C5M 3H5M SING 37 126 C6 H6 SING 38 126 CA* CB* SING 39 126 CA* 1HA* SING 40 126 CA* 2HA* SING 41 126 CB* OC* SING 42 126 CB* 1HB* SING 43 126 CB* 2HB* SING 44 126 OC* CD* SING 45 126 CD* 1HD* SING 46 126 CD* 2HD* SING 47 126 CD* CE* SING 48 126 CE* 1HE* SING 49 126 CE* 2HE* SING 50 126 CE* OF* SING 51 126 OF* CG* SING 52 126 CG* 1HG* SING 53 126 CG* 2HG* SING 54 126 CG* CH* SING 55 126 CH* 1HH* SING 56 126 CH* 2HH* SING 57 126 CH* OI* SING 58 126 OI* CK* SING 59 126 CK* 1HK* SING 60 126 CK* 2HK* SING 61 126 CK* 3HK* SING 62 # data_127 # _chem_comp.id 127 _chem_comp.name '2'-O-AMINOOXY-ETHYL-5-METHYL-URIDINE-5'-MONOPHOSPHATE' _chem_comp.type 'RNA linking' _chem_comp.pdbx_type ATOMN _chem_comp.formula 'C12 H20 N3 O10 P1' _chem_comp.mon_nstd_parent_comp_id U _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 397.278 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 127 P . P 0 ? ? ? 1 1 127 O1P . O 0 ? ? ? 1 2 127 O2P . O 0 ? ? ? 1 3 127 O3P . O 0 ? ? ? 1 4 127 O5* . O 0 ? ? ? 1 5 127 C5* . C 0 ? ? ? 1 6 127 C4* . C 0 ? ? ? 1 7 127 O4* . O 0 ? ? ? 1 8 127 C3* . C 0 ? ? ? 1 9 127 O3* . O 0 ? ? ? 1 10 127 C2* . C 0 ? ? ? 1 11 127 O2* . O 0 ? ? ? 1 12 127 C1* . C 0 ? ? ? 1 13 127 N1 . N 0 ? ? ? 1 14 127 C2 . C 0 ? ? ? 1 15 127 O2 . O 0 ? ? ? 1 16 127 N3 . N 0 ? ? ? 1 17 127 C4 . C 0 ? ? ? 1 18 127 O4 . O 0 ? ? ? 1 19 127 C5 . C 0 ? ? ? 1 20 127 C5M . C 0 ? ? ? 1 21 127 C6 . C 0 ? ? ? 1 22 127 CA* . C 0 ? ? ? 1 23 127 CB* . C 0 ? ? ? 1 24 127 OC* . O 0 ? ? ? 1 25 127 ND* . N 0 ? ? ? 1 26 127 2HOP . H 0 ? ? ? 0 27 127 3HOP . H 0 ? ? ? 0 28 127 1H5* . H 0 ? ? ? 0 29 127 2H5* . H 0 ? ? ? 0 30 127 H4* . H 0 ? ? ? 1 31 127 H3* . H 0 ? ? ? 1 32 127 H3T . H 0 ? ? ? 1 33 127 H2* . H 0 ? ? ? 1 34 127 H1* . H 0 ? ? ? 1 35 127 H3 . H 0 ? ? ? 1 36 127 1H5M . H 0 ? ? ? 0 37 127 2H5M . H 0 ? ? ? 0 38 127 3H5M . H 0 ? ? ? 0 39 127 H6 . H 0 ? ? ? 1 40 127 1HA* . H 0 ? ? ? 0 41 127 2HA* . H 0 ? ? ? 0 42 127 1HB* . H 0 ? ? ? 0 43 127 2HB* . H 0 ? ? ? 0 44 127 1HD* . H 0 ? ? ? 0 45 127 2HD* . H 0 ? ? ? 0 46 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 127 P O1P DOUB 1 127 P O2P SING 2 127 P O5* SING 3 127 P O3P SING 4 127 O2P 2HOP SING 5 127 O3P 3HOP SING 6 127 O5* C5* SING 7 127 C5* C4* SING 8 127 C5* 1H5* SING 9 127 C5* 2H5* SING 10 127 C4* O4* SING 11 127 C4* C3* SING 12 127 C4* H4* SING 13 127 O4* C1* SING 14 127 C3* C2* SING 15 127 C3* O3* SING 16 127 C3* H3* SING 17 127 O3* H3T SING 18 127 C2* C1* SING 19 127 C2* O2* SING 20 127 C2* H2* SING 21 127 O2* CA* SING 22 127 C1* N1 SING 23 127 C1* H1* SING 24 127 N1 C6 SING 25 127 N1 C2 SING 26 127 C2 O2 DOUB 27 127 C2 N3 SING 28 127 N3 C4 SING 29 127 N3 H3 SING 30 127 C4 O4 DOUB 31 127 C4 C5 SING 32 127 C5 C6 DOUB 33 127 C5 C5M SING 34 127 C5M 1H5M SING 35 127 C5M 2H5M SING 36 127 C5M 3H5M SING 37 127 C6 H6 SING 38 127 CA* CB* SING 39 127 CA* 1HA* SING 40 127 CA* 2HA* SING 41 127 CB* OC* SING 42 127 CB* 1HB* SING 43 127 CB* 2HB* SING 44 127 OC* ND* SING 45 127 ND* 1HD* SING 46 127 ND* 2HD* SING 47 # data_128 # _chem_comp.id 128 _chem_comp.name 'SPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O',3O'-METHYLENE-ADENINE-TRIPHOSPHATE' _chem_comp.type 'RNA linking' _chem_comp.pdbx_type ATOMN _chem_comp.formula 'C16 H16 N8 O19 P3' _chem_comp.pdbx_formal_charge 1- _chem_comp.pdbx_release_status REL _chem_comp.mon_nstd_flag n _chem_comp.formula_weight 717.266 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 128 PG . P 0 ? ? ? 1 1 128 O1G . O 0 ? ? ? 1 2 128 O2G . O 0 ? ? ? 1 3 128 O3G . O 0 ? ? ? 1 4 128 PB . P 0 ? ? ? 1 5 128 O1B . O 0 ? ? ? 1 6 128 O2B . O 0 ? ? ? 1 7 128 O3B . O 0 ? ? ? 1 8 128 PA . P 0 ? ? ? 1 9 128 O1A . O 0 ? ? ? 1 10 128 O2A . O 0 ? ? ? 1 11 128 O3A . O 0 ? ? ? 1 12 128 O5* . O 0 ? ? ? 1 13 128 C5* . C 0 ? ? ? 1 14 128 C4* . C 0 ? ? ? 1 15 128 O4* . O 0 ? ? ? 1 16 128 C3* . C 0 ? ? ? 1 17 128 O3* . O 0 ? ? ? 1 18 128 C2* . C 0 ? ? ? 1 19 128 O2* . O 0 ? ? ? 1 20 128 C1* . C 0 ? ? ? 1 21 128 N9 . N 0 ? ? ? 1 22 128 C8 . C 0 ? ? ? 1 23 128 N7 . N 0 ? ? ? 1 24 128 C5 . C 0 ? ? ? 1 25 128 C6 . C 0 ? ? ? 1 26 128 N6 . N 0 ? ? ? 1 27 128 N1 . N 0 ? ? ? 1 28 128 C2 . C 0 ? ? ? 1 29 128 N3 . N 0 ? ? ? 1 30 128 C4 . C 0 ? ? ? 1 31 128 C1F . C 0 ? ? ? 1 32 128 C2F . C 0 ? ? ? 1 33 128 C3F . C 0 ? ? ? 1 34 128 C4F . C 0 ? ? ? 1 35 128 C5F . C 0 ? ? ? 1 36 128 C6F . C 0 ? ? ? 1 37 128 N2F . N 0 ? ? ? 1 38 128 N4F . N -1 ? ? ? 1 39 128 N6F . N 0 ? ? ? 1 40 128 O2F . O 0 ? ? ? 1 41 128 O3F . O 0 ? ? ? 1 42 128 O4F . O 0 ? ? ? 1 43 128 O5F . O 0 ? ? ? 1 44 128 O6F . O 0 ? ? ? 1 45 128 O7F . O 0 ? ? ? 1 46 128 H3F . H 0 ? ? ? 1 47 128 H5F . H 0 ? ? ? 1 48 128 2HOG . H 0 ? ? ? 0 49 128 3HOG . H 0 ? ? ? 0 50 128 2HOB . H 0 ? ? ? 0 51 128 2HOA . H 0 ? ? ? 0 52 128 1H5* . H 0 ? ? ? 0 53 128 2H5* . H 0 ? ? ? 0 54 128 H4* . H 0 ? ? ? 1 55 128 H3* . H 0 ? ? ? 1 56 128 H2* . H 0 ? ? ? 1 57 128 H1* . H 0 ? ? ? 1 58 128 H8 . H 0 ? ? ? 1 59 128 H2 . H 0 ? ? ? 1 60 128 1HN6 . H 0 ? ? ? 0 61 128 2HN6 . H 0 ? ? ? 0 62 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 128 PG O3B SING 1 128 PG O1G DOUB 2 128 PG O2G SING 3 128 PG O3G SING 4 128 O2G 2HOG SING 5 128 O3G 3HOG SING 6 128 PB O1B DOUB 7 128 PB O2B SING 8 128 PB O3B SING 9 128 PB O3A SING 10 128 O2B 2HOB SING 11 128 PA O1A DOUB 12 128 PA O2A SING 13 128 PA O3A SING 14 128 PA O5* SING 15 128 O2A 2HOA SING 16 128 O5* C5* SING 17 128 C5* C4* SING 18 128 C5* 1H5* SING 19 128 C5* 2H5* SING 20 128 C4* O4* SING 21 128 C4* C3* SING 22 128 C4* H4* SING 23 128 O4* C1* SING 24 128 C3* O3* SING 25 128 C3* C2* SING 26 128 C3* H3* SING 27 128 O3* C1F SING 28 128 C2* O2* SING 29 128 C2* C1* SING 30 128 C2* H2* SING 31 128 O2* C1F SING 32 128 C1* N9 SING 33 128 C1* H1* SING 34 128 N9 C8 SING 35 128 N9 C4 SING 36 128 C8 N7 DOUB 37 128 C8 H8 SING 38 128 N7 C5 SING 39 128 C5 C6 SING 40 128 C5 C4 DOUB 41 128 C6 N6 SING 42 128 C6 N1 DOUB 43 128 N6 1HN6 SING 44 128 N6 2HN6 SING 45 128 N1 C2 SING 46 128 C2 N3 DOUB 47 128 C2 H2 SING 48 128 N3 C4 SING 49 128 C1F C2F SING 50 128 C1F C6F SING 51 128 C2F C3F DOUB 52 128 C2F N2F SING 53 128 C3F C4F SING 54 128 C3F H3F SING 55 128 C4F N4F DOUB 56 128 C4F C5F SING 57 128 C5F H5F SING 58 128 C5F C6F DOUB 59 128 C6F N6F SING 60 128 N2F O2F DOUB 61 128 N2F O3F DOUB 62 128 N4F O4F DOUB 63 128 N4F O5F DOUB 64 128 N6F O6F DOUB 65 128 N6F O7F DOUB 66 # data_129 # _chem_comp.id 129 _chem_comp.name '[2(FORMYL-HYDROXY-AMINO)-ETHYL]-PHOSPHONIC ACID' _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C3 H8 N1 O5 P1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 169.074 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 129 P . P 0 ? ? ? 1 1 129 O1P . O 0 ? ? ? 1 2 129 O2P . O 0 ? ? ? 1 3 129 O3P . O 0 ? ? ? 1 4 129 C4 . C 0 ? ? ? 1 5 129 C3 . C 0 ? ? ? 1 6 129 N2 . N 0 ? ? ? 1 7 129 C1 . C 0 ? ? ? 1 8 129 O1 . O 0 ? ? ? 1 9 129 O2 . O 0 ? ? ? 1 10 129 2HOP . H 0 ? ? ? 0 11 129 3HOP . H 0 ? ? ? 0 12 129 1H4 . H 0 ? ? ? 0 13 129 2H4 . H 0 ? ? ? 0 14 129 1H3 . H 0 ? ? ? 0 15 129 2H3 . H 0 ? ? ? 0 16 129 H1 . H 0 ? ? ? 1 17 129 HO2 . H 0 ? ? ? 1 18 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 129 P O1P DOUB 1 129 P O2P SING 2 129 P O3P SING 3 129 P C4 SING 4 129 O2P 2HOP SING 5 129 O3P 3HOP SING 6 129 C4 C3 SING 7 129 C4 1H4 SING 8 129 C4 2H4 SING 9 129 C3 N2 SING 10 129 C3 1H3 SING 11 129 C3 2H3 SING 12 129 N2 C1 SING 13 129 N2 O2 SING 14 129 C1 O1 DOUB 15 129 C1 H1 SING 16 129 O2 HO2 SING 17 # data_12A # _chem_comp.id 12A _chem_comp.name '2-METHYLTHIO-N6-(AMINOCARBONYL-L-THREONYL)-ADENOSINE-5'-MONOPHOSPHATE' _chem_comp.type 'RNA linking' _chem_comp.pdbx_type ATOMN _chem_comp.formula 'C16 H23 N6 O11 P1 S1' _chem_comp.mon_nstd_parent_comp_id A _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 538.425 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 12A O3P . O 0 ? ? ? 1 1 12A P . P 0 ? ? ? 1 2 12A O1P . O 0 ? ? ? 1 3 12A O2P . O 0 ? ? ? 1 4 12A O5* . O 0 ? ? ? 1 5 12A C5* . C 0 ? ? ? 1 6 12A C4* . C 0 ? ? ? 1 7 12A O4* . O 0 ? ? ? 1 8 12A C3* . C 0 ? ? ? 1 9 12A O3* . O 0 ? ? ? 1 10 12A C2* . C 0 ? ? ? 1 11 12A O2* . O 0 ? ? ? 1 12 12A C1* . C 0 ? ? ? 1 13 12A N9 . N 0 ? ? ? 1 14 12A C8 . C 0 ? ? ? 1 15 12A N7 . N 0 ? ? ? 1 16 12A C5 . C 0 ? ? ? 1 17 12A C6 . C 0 ? ? ? 1 18 12A N6 . N 0 ? ? ? 1 19 12A N1 . N 0 ? ? ? 1 20 12A C2 . C 0 ? ? ? 1 21 12A N3 . N 0 ? ? ? 1 22 12A C4 . C 0 ? ? ? 1 23 12A S2 . S 0 ? ? ? 1 24 12A C2M . C 0 ? ? ? 1 25 12A CC . C 0 ? ? ? 1 26 12A OO . O 0 ? ? ? 1 27 12A N . N 0 ? ? ? 1 28 12A CA . C 0 ? ? ? 1 29 12A C . C 0 ? ? ? 1 30 12A O . O 0 ? ? ? 1 31 12A OXT . O 0 ? ? ? 1 32 12A CB . C 0 ? ? ? 1 33 12A OG1 . O 0 ? ? ? 1 34 12A CG2 . C 0 ? ? ? 1 35 12A H . H 0 ? ? ? 1 36 12A HA . H 0 ? ? ? 1 37 12A HXT . H 0 ? ? ? 1 38 12A HB . H 0 ? ? ? 1 39 12A HG1 . H 0 ? ? ? 1 40 12A 1HG2 . H 0 ? ? ? 0 41 12A 2HG2 . H 0 ? ? ? 0 42 12A 3HG2 . H 0 ? ? ? 0 43 12A 3HOP . H 0 ? ? ? 0 44 12A 2HOP . H 0 ? ? ? 0 45 12A 1H5* . H 0 ? ? ? 0 46 12A 2H5* . H 0 ? ? ? 0 47 12A H4* . H 0 ? ? ? 1 48 12A H3* . H 0 ? ? ? 1 49 12A H3T . H 0 ? ? ? 1 50 12A H2* . H 0 ? ? ? 1 51 12A 2HO* . H 0 ? ? ? 0 52 12A H1* . H 0 ? ? ? 1 53 12A H8 . H 0 ? ? ? 1 54 12A HN6 . H 0 ? ? ? 1 55 12A 1H2M . H 0 ? ? ? 0 56 12A 2H2M . H 0 ? ? ? 0 57 12A 3H2M . H 0 ? ? ? 0 58 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 12A O3P P SING 1 12A O3P 3HOP SING 2 12A P O1P DOUB 3 12A P O2P SING 4 12A P O5* SING 5 12A O2P 2HOP SING 6 12A O5* C5* SING 7 12A C5* C4* SING 8 12A C5* 1H5* SING 9 12A C5* 2H5* SING 10 12A C4* O4* SING 11 12A C4* C3* SING 12 12A C4* H4* SING 13 12A O4* C1* SING 14 12A C3* C2* SING 15 12A C3* O3* SING 16 12A C3* H3* SING 17 12A O3* H3T SING 18 12A C2* C1* SING 19 12A C2* O2* SING 20 12A C2* H2* SING 21 12A O2* 2HO* SING 22 12A C1* N9 SING 23 12A C1* H1* SING 24 12A N9 C4 SING 25 12A N9 C8 SING 26 12A C8 H8 SING 27 12A C8 N7 DOUB 28 12A N7 C5 SING 29 12A C5 C4 DOUB 30 12A C5 C6 SING 31 12A C6 N1 DOUB 32 12A C6 N6 SING 33 12A N6 CC SING 34 12A N6 HN6 SING 35 12A N1 C2 SING 36 12A C2 N3 DOUB 37 12A C2 S2 SING 38 12A N3 C4 SING 39 12A S2 C2M SING 40 12A C2M 1H2M SING 41 12A C2M 2H2M SING 42 12A C2M 3H2M SING 43 12A CC OO DOUB 44 12A CC N SING 45 12A N H SING 46 12A N CA SING 47 12A CA HA SING 48 12A CA C SING 49 12A CA CB SING 50 12A C O DOUB 51 12A C OXT SING 52 12A OXT HXT SING 53 12A CB OG1 SING 54 12A CB CG2 SING 55 12A CB HB SING 56 12A OG1 HG1 SING 57 12A CG2 1HG2 SING 58 12A CG2 2HG2 SING 59 12A CG2 3HG2 SING 60 # data_12B # _chem_comp.id 12B _chem_comp.name BENZO[CD]INDOL-2(1H)-ONE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C11 H7 N1 O1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 169.182 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 12B CAA . C 0 26.203 -20.330 18.170 1 1 12B CAB . C 0 25.109 -19.664 18.683 1 2 12B CAF . C 0 24.093 -20.434 19.235 1 3 12B CAK . C 0 24.235 -21.828 19.241 1 4 12B CAJ . C 0 25.360 -22.473 18.711 1 5 12B CAD . C 0 26.374 -21.697 18.161 1 6 12B CAI . C 0 27.544 -22.211 17.599 1 7 12B CAM . C 0 28.495 -21.324 17.073 1 8 12B CAH . C 0 28.283 -19.938 17.102 1 9 12B CAC . C 0 27.110 -19.443 17.664 1 10 12B CAG . C 0 26.513 -18.214 17.893 1 11 12B OAL . O 0 27.007 -17.140 17.578 1 12 12B NAE . N 0 25.324 -18.359 18.499 1 13 12B HAF . H 0 ? ? ? 1 14 12B HAK . H 0 ? ? ? 1 15 12B HAJ . H 0 ? ? ? 1 16 12B HAI . H 0 ? ? ? 1 17 12B HAM . H 0 ? ? ? 1 18 12B HAH . H 0 ? ? ? 1 19 12B HAE . H 0 ? ? ? 1 20 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 12B CAA CAB SING 1 12B CAA CAD DOUB 2 12B CAA CAC SING 3 12B CAB CAF DOUB 4 12B CAB NAE SING 5 12B CAF CAK SING 6 12B CAF HAF SING 7 12B CAK CAJ DOUB 8 12B CAK HAK SING 9 12B CAJ CAD SING 10 12B CAJ HAJ SING 11 12B CAD CAI SING 12 12B CAI CAM DOUB 13 12B CAI HAI SING 14 12B CAM CAH SING 15 12B CAM HAM SING 16 12B CAH CAC DOUB 17 12B CAH HAH SING 18 12B CAC CAG SING 19 12B CAG OAL DOUB 20 12B CAG NAE SING 21 12B NAE HAE SING 22 # data_12C # _chem_comp.id 12C _chem_comp.name ;4-[(3S)-1-AZABICYCLO[2.2.2]OCT-3-YLAMINO]-3-(1H-BENZIMIDAZOL-2-YL)-6-CHLOROQUINOLIN-2(1H)-ONE ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C23 H22 N5 O1 CL1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 419.913 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 12C C1 . C 0 4.919 -1.474 46.017 1 1 12C C2 . C 0 5.724 -2.323 45.228 1 2 12C C3 . C 0 7.050 -2.002 44.931 1 3 12C CL . CL 0 7.982 -3.080 43.971 0 4 12C C4 . C 0 7.619 -0.819 45.408 1 5 12C C5 . C 0 6.846 0.047 46.200 1 6 12C C6 . C 0 5.511 -0.284 46.498 1 7 12C N1 . N 0 4.761 0.587 47.301 1 8 12C C7 . C 0 3.451 0.351 47.664 1 9 12C O1 . O 0 2.841 1.155 48.375 1 10 12C C8 . C 0 2.801 -0.905 47.148 1 11 12C C9 . C 0 1.428 -1.221 47.490 1 12 12C C10 . C 0 3.502 -1.781 46.362 1 13 12C N2 . N 0 2.896 -2.940 45.868 1 14 12C C11 . C 0 2.812 -3.502 44.528 1 15 12C N3 . N 0 0.691 -2.272 47.133 1 16 12C C12 . C 0 -0.541 -2.094 47.709 1 17 12C C13 . C 0 -0.581 -0.905 48.435 1 18 12C N4 . N 0 0.674 -0.369 48.281 1 19 12C C14 . C 0 -1.691 -2.913 47.650 1 20 12C C15 . C 0 -2.847 -2.502 48.334 1 21 12C C16 . C 0 -2.859 -1.300 49.060 1 22 12C C17 . C 0 -1.721 -0.471 49.129 1 23 12C C18 . C 0 1.417 -3.186 43.915 1 24 12C N5 . N 0 0.718 -4.495 43.542 1 25 12C C19 . C 0 1.540 -5.244 42.506 1 26 12C C20 . C 0 2.913 -5.570 43.113 1 27 12C C21 . C 0 0.515 -5.369 44.776 1 28 12C C22 . C 0 1.883 -5.698 45.382 1 29 12C C23 . C 0 3.010 -5.040 44.564 1 30 12C HN1 . H 0 5.199 1.424 47.628 1 31 12C H17 . H 0 -1.726 0.453 49.688 1 32 12C H16 . H 0 -3.760 -1.004 49.577 1 33 12C H15 . H 0 -3.735 -3.116 48.301 1 34 12C H14 . H 0 -1.681 -3.837 47.090 1 35 12C HN3 . H 0 0.979 -3.039 46.559 1 36 12C HN2 . H 0 1.935 -2.800 46.105 1 37 12C H11 . H 0 3.606 -3.053 43.914 1 38 12C 1H18 . H 0 1.543 -2.568 43.014 0 39 12C 2H18 . H 0 0.807 -2.640 44.650 0 40 12C 1H21 . H 0 -0.097 -4.830 45.514 0 41 12C 2H21 . H 0 -0.000 -6.299 44.493 0 42 12C 1H22 . H 0 2.025 -6.789 45.379 0 43 12C 2H22 . H 0 1.918 -5.311 46.411 0 44 12C H23 . H 0 3.984 -5.274 45.018 1 45 12C 1H20 . H 0 3.053 -6.661 43.119 0 46 12C 2H20 . H 0 3.692 -5.086 42.506 0 47 12C 1H19 . H 0 1.668 -4.619 41.610 0 48 12C 2H19 . H 0 1.026 -6.173 42.219 0 49 12C H5 . H 0 7.275 0.963 46.579 1 50 12C H4 . H 0 8.643 -0.572 45.170 1 51 12C H2 . H 0 5.305 -3.242 44.845 1 52 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 12C C1 C10 SING 1 12C C1 C6 DOUB 2 12C C1 C2 SING 3 12C C2 C3 DOUB 4 12C C2 H2 SING 5 12C C3 C4 SING 6 12C C3 CL SING 7 12C C4 C5 DOUB 8 12C C4 H4 SING 9 12C C5 C6 SING 10 12C C5 H5 SING 11 12C C6 N1 SING 12 12C N1 HN1 SING 13 12C N1 C7 SING 14 12C C7 O1 DOUB 15 12C C7 C8 SING 16 12C C8 C9 SING 17 12C C8 C10 DOUB 18 12C C9 N4 DOUB 19 12C C9 N3 SING 20 12C C10 N2 SING 21 12C N2 HN2 SING 22 12C N2 C11 SING 23 12C C11 H11 SING 24 12C C11 C18 SING 25 12C C11 C23 SING 26 12C N3 C12 SING 27 12C N3 HN3 SING 28 12C C12 C14 DOUB 29 12C C12 C13 SING 30 12C C13 N4 SING 31 12C C13 C17 DOUB 32 12C C14 C15 SING 33 12C C14 H14 SING 34 12C C15 C16 DOUB 35 12C C15 H15 SING 36 12C C16 C17 SING 37 12C C16 H16 SING 38 12C C17 H17 SING 39 12C C18 1H18 SING 40 12C C18 2H18 SING 41 12C C18 N5 SING 42 12C N5 C21 SING 43 12C N5 C19 SING 44 12C C19 C20 SING 45 12C C19 1H19 SING 46 12C C19 2H19 SING 47 12C C20 C23 SING 48 12C C20 1H20 SING 49 12C C20 2H20 SING 50 12C C21 1H21 SING 51 12C C21 2H21 SING 52 12C C21 C22 SING 53 12C C22 1H22 SING 54 12C C22 2H22 SING 55 12C C22 C23 SING 56 12C C23 H23 SING 57 # data_12H # _chem_comp.id 12H _chem_comp.name '12-HYDROXYDODECANOIC ACID' _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C12 H24 O3' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 216.320 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 12H C1 . C 0 57.200 20.049 -1.069 1 1 12H C2 . C 0 56.379 19.926 0.198 1 2 12H C3 . C 0 54.896 20.216 -0.056 1 3 12H C4 . C 0 54.522 21.679 0.141 1 4 12H C5 . C 0 54.775 22.135 1.575 1 5 12H C6 . C 0 55.394 23.530 1.615 1 6 12H C7 . C 0 54.741 24.401 2.672 1 7 12H C8 . C 0 53.609 25.251 2.130 1 8 12H C9 . C 0 53.646 26.686 2.649 1 9 12H C10 . C 0 53.752 27.608 1.452 1 10 12H C11 . C 0 54.110 29.072 1.669 1 11 12H C12 . C 0 52.816 29.877 1.715 1 12 12H O13 . O 0 56.686 19.211 -2.068 1 13 12H O14 . O 0 53.083 31.179 1.842 1 14 12H O15 . O 0 51.564 29.354 1.623 1 15 12H H13 . H 0 ? ? ? 1 16 12H H15 . H 0 ? ? ? 1 17 12H 1H1 . H 0 ? ? ? 0 18 12H 2H1 . H 0 ? ? ? 0 19 12H 1H2 . H 0 ? ? ? 0 20 12H 2H2 . H 0 ? ? ? 0 21 12H 1H3 . H 0 ? ? ? 0 22 12H 2H3 . H 0 ? ? ? 0 23 12H 1H4 . H 0 ? ? ? 0 24 12H 2H4 . H 0 ? ? ? 0 25 12H 1H5 . H 0 ? ? ? 0 26 12H 2H5 . H 0 ? ? ? 0 27 12H 1H6 . H 0 ? ? ? 0 28 12H 2H6 . H 0 ? ? ? 0 29 12H 1H7 . H 0 ? ? ? 0 30 12H 2H7 . H 0 ? ? ? 0 31 12H 1H8 . H 0 ? ? ? 0 32 12H 2H8 . H 0 ? ? ? 0 33 12H 1H9 . H 0 ? ? ? 0 34 12H 2H9 . H 0 ? ? ? 0 35 12H 1H10 . H 0 ? ? ? 0 36 12H 2H10 . H 0 ? ? ? 0 37 12H 1H11 . H 0 ? ? ? 0 38 12H 2H11 . H 0 ? ? ? 0 39 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 12H C1 C2 SING 1 12H C1 O13 SING 2 12H C1 1H1 SING 3 12H C1 2H1 SING 4 12H C2 C3 SING 5 12H C2 1H2 SING 6 12H C2 2H2 SING 7 12H C3 C4 SING 8 12H C3 1H3 SING 9 12H C3 2H3 SING 10 12H C4 C5 SING 11 12H C4 1H4 SING 12 12H C4 2H4 SING 13 12H C5 C6 SING 14 12H C5 1H5 SING 15 12H C5 2H5 SING 16 12H C6 C7 SING 17 12H C6 1H6 SING 18 12H C6 2H6 SING 19 12H C7 C8 SING 20 12H C7 1H7 SING 21 12H C7 2H7 SING 22 12H C8 C9 SING 23 12H C8 1H8 SING 24 12H C8 2H8 SING 25 12H C9 C10 SING 26 12H C9 1H9 SING 27 12H C9 2H9 SING 28 12H C10 C11 SING 29 12H C10 1H10 SING 30 12H C10 2H10 SING 31 12H C11 C12 SING 32 12H C11 1H11 SING 33 12H C11 2H11 SING 34 12H C12 O14 DOUB 35 12H C12 O15 SING 36 12H O13 H13 SING 37 12H O15 H15 SING 38 # data_12M # _chem_comp.id 12M _chem_comp.name (2-ETHYLPHENYL)METHANOL _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C9 H12 O1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 136.193 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 12M CAH . C 0 1.244 22.251 16.422 1 1 12M CAD . C 0 1.234 21.108 17.443 1 2 12M CAA . C 0 2.643 20.788 17.977 1 3 12M CAC . C 0 3.431 21.859 18.411 1 4 12M CAG . C 0 4.714 21.653 18.910 1 5 12M CAI . C 0 5.226 20.362 18.983 1 6 12M CAE . C 0 4.453 19.287 18.555 1 7 12M CAB . C 0 3.163 19.490 18.055 1 8 12M CAF . C 0 2.390 18.246 17.612 1 9 12M OAJ . O 0 2.986 17.056 18.120 1 10 12M 1HAH . H 0 ? ? ? 0 11 12M 2HAH . H 0 ? ? ? 0 12 12M 3HAH . H 0 ? ? ? 0 13 12M 1HAD . H 0 ? ? ? 0 14 12M 2HAD . H 0 ? ? ? 0 15 12M HAC . H 0 ? ? ? 1 16 12M HAG . H 0 ? ? ? 1 17 12M HAI . H 0 ? ? ? 1 18 12M HAE . H 0 ? ? ? 1 19 12M 1HAF . H 0 ? ? ? 0 20 12M 2HAF . H 0 ? ? ? 0 21 12M HAJ . H 0 ? ? ? 1 22 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 12M CAH CAD SING 1 12M CAH 1HAH SING 2 12M CAH 2HAH SING 3 12M CAH 3HAH SING 4 12M CAD CAA SING 5 12M CAD 1HAD SING 6 12M CAD 2HAD SING 7 12M CAA CAC DOUB 8 12M CAA CAB SING 9 12M CAC CAG SING 10 12M CAC HAC SING 11 12M CAG CAI DOUB 12 12M CAG HAG SING 13 12M CAI CAE SING 14 12M CAI HAI SING 15 12M CAE CAB DOUB 16 12M CAE HAE SING 17 12M CAB CAF SING 18 12M CAF OAJ SING 19 12M CAF 1HAF SING 20 12M CAF 2HAF SING 21 12M OAJ HAJ SING 22 # data_12P # _chem_comp.id 12P _chem_comp.name 'DODECAETHYLENE GLYCOL' _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C24 H50 O13' _chem_comp.pdbx_synonyms 'POLYETHYLENE GLYCOL PEG400' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 546.651 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 12P O37 . O 0 -0.275 -0.326 0.525 1 1 12P C36 . C 0 -0.390 0.568 -0.550 1 2 12P C35 . C 0 -0.526 -0.320 -1.772 1 3 12P O34 . O 0 0.739 -0.789 -2.215 1 4 12P C33 . C 0 0.667 -1.510 -3.461 1 5 12P C32 . C 0 0.852 -0.592 -4.674 1 6 12P O31 . O 0 1.669 -1.254 -5.644 1 7 12P C30 . C 0 1.113 -1.189 -6.961 1 8 12P C29 . C 0 2.248 -1.119 -7.990 1 9 12P O28 . O 0 2.152 -2.193 -8.943 1 10 12P C27 . C 0 3.251 -2.145 -9.856 1 11 12P C26 . C 0 2.692 -2.072 -11.260 1 12 12P O25 . O 0 3.644 -2.591 -12.190 1 13 12P C24 . C 0 3.413 -2.290 -13.553 1 14 12P C23 . C 0 3.701 -3.485 -14.459 1 15 12P O22 . O 0 4.560 -2.971 -15.467 1 16 12P C21 . C 0 5.482 -3.923 -16.049 1 17 12P C20 . C 0 4.984 -4.430 -17.421 1 18 12P O19 . O 0 5.608 -3.862 -18.574 1 19 12P C18 . C 0 5.254 -4.587 -19.760 1 20 12P C17 . C 0 6.441 -4.824 -20.673 1 21 12P O16 . O 0 6.138 -4.447 -22.019 1 22 12P C15 . C 0 6.679 -5.293 -23.066 1 23 12P C14 . C 0 7.174 -4.537 -24.300 1 24 12P O13 . O 0 7.148 -5.459 -25.401 1 25 12P C12 . C 0 7.780 -4.968 -26.606 1 26 12P C11 . C 0 8.151 -6.098 -27.520 1 27 12P O10 . O 0 8.282 -5.681 -28.856 1 28 12P C9 . C 0 8.336 -6.844 -29.684 1 29 12P C8 . C 0 8.273 -6.512 -31.184 1 30 12P O7 . O 0 7.843 -7.623 -31.990 1 31 12P C6 . C 0 6.439 -7.683 -32.313 1 32 12P C5 . C 0 5.726 -8.749 -31.480 1 33 12P O4 . O 0 5.195 -9.765 -32.331 1 34 12P C3 . C 0 5.232 -11.099 -31.810 1 35 12P C2 . C 0 5.798 -12.041 -32.883 1 36 12P O1 . O 0 5.311 -13.374 -32.780 1 37 12P H37 . H 0 ? ? ? 1 38 12P 1H36 . H 0 ? ? ? 0 39 12P 2H36 . H 0 ? ? ? 0 40 12P 1H35 . H 0 ? ? ? 0 41 12P 2H35 . H 0 ? ? ? 0 42 12P 1H33 . H 0 ? ? ? 0 43 12P 2H33 . H 0 ? ? ? 0 44 12P 1H32 . H 0 ? ? ? 0 45 12P 2H32 . H 0 ? ? ? 0 46 12P 1H30 . H 0 ? ? ? 0 47 12P 2H30 . H 0 ? ? ? 0 48 12P 1H29 . H 0 ? ? ? 0 49 12P 2H29 . H 0 ? ? ? 0 50 12P 1H27 . H 0 ? ? ? 0 51 12P 2H27 . H 0 ? ? ? 0 52 12P 1H26 . H 0 ? ? ? 0 53 12P 2H26 . H 0 ? ? ? 0 54 12P 1H24 . H 0 ? ? ? 0 55 12P 2H24 . H 0 ? ? ? 0 56 12P 1H23 . H 0 ? ? ? 0 57 12P 2H23 . H 0 ? ? ? 0 58 12P 1H21 . H 0 ? ? ? 0 59 12P 2H21 . H 0 ? ? ? 0 60 12P 1H20 . H 0 ? ? ? 0 61 12P 2H20 . H 0 ? ? ? 0 62 12P 1H18 . H 0 ? ? ? 0 63 12P 2H18 . H 0 ? ? ? 0 64 12P 1H17 . H 0 ? ? ? 0 65 12P 2H17 . H 0 ? ? ? 0 66 12P 1H15 . H 0 ? ? ? 0 67 12P 2H15 . H 0 ? ? ? 0 68 12P 1H14 . H 0 ? ? ? 0 69 12P 2H14 . H 0 ? ? ? 0 70 12P 1H12 . H 0 ? ? ? 0 71 12P 2H12 . H 0 ? ? ? 0 72 12P 1H11 . H 0 ? ? ? 0 73 12P 2H11 . H 0 ? ? ? 0 74 12P 1H9 . H 0 ? ? ? 0 75 12P 2H9 . H 0 ? ? ? 0 76 12P 1H8 . H 0 ? ? ? 0 77 12P 2H8 . H 0 ? ? ? 0 78 12P 1H6 . H 0 ? ? ? 0 79 12P 2H6 . H 0 ? ? ? 0 80 12P 1H5 . H 0 ? ? ? 0 81 12P 2H5 . H 0 ? ? ? 0 82 12P 1H3 . H 0 ? ? ? 0 83 12P 2H3 . H 0 ? ? ? 0 84 12P 1H2 . H 0 ? ? ? 0 85 12P 2H2 . H 0 ? ? ? 0 86 12P HO1 . H 0 ? ? ? 1 87 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 12P O37 H37 SING 1 12P O37 C36 SING 2 12P C36 1H36 SING 3 12P C36 2H36 SING 4 12P C36 C35 SING 5 12P C35 1H35 SING 6 12P C35 2H35 SING 7 12P C35 O34 SING 8 12P O34 C33 SING 9 12P C33 1H33 SING 10 12P C33 2H33 SING 11 12P C33 C32 SING 12 12P C32 1H32 SING 13 12P C32 2H32 SING 14 12P C32 O31 SING 15 12P O31 C30 SING 16 12P C30 1H30 SING 17 12P C30 2H30 SING 18 12P C30 C29 SING 19 12P C29 1H29 SING 20 12P C29 2H29 SING 21 12P C29 O28 SING 22 12P O28 C27 SING 23 12P C27 1H27 SING 24 12P C27 2H27 SING 25 12P C27 C26 SING 26 12P C26 1H26 SING 27 12P C26 2H26 SING 28 12P C26 O25 SING 29 12P O25 C24 SING 30 12P C24 1H24 SING 31 12P C24 2H24 SING 32 12P C24 C23 SING 33 12P C23 1H23 SING 34 12P C23 2H23 SING 35 12P C23 O22 SING 36 12P O22 C21 SING 37 12P C21 1H21 SING 38 12P C21 2H21 SING 39 12P C21 C20 SING 40 12P C20 1H20 SING 41 12P C20 2H20 SING 42 12P C20 O19 SING 43 12P O19 C18 SING 44 12P C18 1H18 SING 45 12P C18 2H18 SING 46 12P C18 C17 SING 47 12P C17 1H17 SING 48 12P C17 2H17 SING 49 12P C17 O16 SING 50 12P O16 C15 SING 51 12P C15 1H15 SING 52 12P C15 2H15 SING 53 12P C15 C14 SING 54 12P C14 1H14 SING 55 12P C14 2H14 SING 56 12P C14 O13 SING 57 12P O13 C12 SING 58 12P C12 1H12 SING 59 12P C12 2H12 SING 60 12P C12 C11 SING 61 12P C11 1H11 SING 62 12P C11 2H11 SING 63 12P C11 O10 SING 64 12P O10 C9 SING 65 12P C9 1H9 SING 66 12P C9 2H9 SING 67 12P C9 C8 SING 68 12P C8 1H8 SING 69 12P C8 2H8 SING 70 12P C8 O7 SING 71 12P O7 C6 SING 72 12P C6 1H6 SING 73 12P C6 2H6 SING 74 12P C6 C5 SING 75 12P C5 1H5 SING 76 12P C5 2H5 SING 77 12P C5 O4 SING 78 12P O4 C3 SING 79 12P C3 1H3 SING 80 12P C3 2H3 SING 81 12P C3 C2 SING 82 12P C2 1H2 SING 83 12P C2 2H2 SING 84 12P C2 O1 SING 85 12P O1 HO1 SING 86 # data_12Q # _chem_comp.id 12Q _chem_comp.name 1-METHYLQUINOLIN-2(1H)-ONE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C10 H9 N1 O1' _chem_comp.pdbx_synonyms 1-METHYL-2-QUINOLONE _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 159.187 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 12Q CAH . C 0 -28.837 -19.673 -17.375 1 1 12Q NAC . N 0 -27.482 -19.645 -17.958 1 2 12Q CAA . C 0 -26.840 -20.846 -18.308 1 3 12Q CAD . C 0 -27.468 -22.076 -18.111 1 4 12Q CAI . C 0 -26.826 -23.258 -18.459 1 5 12Q CAK . C 0 -25.548 -23.214 -19.008 1 6 12Q CAF . C 0 -24.918 -21.989 -19.207 1 7 12Q CAB . C 0 -25.559 -20.806 -18.859 1 8 12Q CAE . C 0 -24.920 -19.586 -19.062 1 9 12Q CAJ . C 0 -25.555 -18.399 -18.714 1 10 12Q CAG . C 0 -26.833 -18.415 -18.165 1 11 12Q OAL . O 0 -27.380 -17.353 -17.867 1 12 12Q 1HAH . H 0 ? ? ? 0 13 12Q 2HAH . H 0 ? ? ? 0 14 12Q 3HAH . H 0 ? ? ? 0 15 12Q HAD . H 0 ? ? ? 1 16 12Q HAI . H 0 ? ? ? 1 17 12Q HAK . H 0 ? ? ? 1 18 12Q HAF . H 0 ? ? ? 1 19 12Q HAE . H 0 ? ? ? 1 20 12Q HAJ . H 0 ? ? ? 1 21 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 12Q CAH NAC SING 1 12Q CAH 1HAH SING 2 12Q CAH 2HAH SING 3 12Q CAH 3HAH SING 4 12Q NAC CAA SING 5 12Q NAC CAG SING 6 12Q CAA CAD SING 7 12Q CAA CAB DOUB 8 12Q CAD CAI DOUB 9 12Q CAD HAD SING 10 12Q CAI CAK SING 11 12Q CAI HAI SING 12 12Q CAK CAF DOUB 13 12Q CAK HAK SING 14 12Q CAF CAB SING 15 12Q CAF HAF SING 16 12Q CAB CAE SING 17 12Q CAE CAJ DOUB 18 12Q CAE HAE SING 19 12Q CAJ CAG SING 20 12Q CAJ HAJ SING 21 12Q CAG OAL DOUB 22 # data_130 # _chem_comp.id 130 _chem_comp.name 2-(2-HYDROXY-BIPHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C20 H16 N4 O1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 328.373 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 130 C1 . C 0 ? ? ? 1 1 130 C2 . C 0 ? ? ? 1 2 130 C3 . C 0 ? ? ? 1 3 130 C4 . C 0 ? ? ? 1 4 130 C5 . C 0 ? ? ? 1 5 130 C6 . C 0 ? ? ? 1 6 130 C7 . C 0 ? ? ? 1 7 130 N1 . N 0 ? ? ? 1 8 130 N2 . N 0 ? ? ? 1 9 130 N3 . N 0 ? ? ? 1 10 130 N4 . N 0 ? ? ? 1 11 130 C8 . C 0 ? ? ? 1 12 130 'C1'' . C 0 ? ? ? 1 13 130 'C2'' . C 0 ? ? ? 1 14 130 'C3'' . C 0 ? ? ? 1 15 130 'C4'' . C 0 ? ? ? 1 16 130 'C5'' . C 0 ? ? ? 1 17 130 'C6'' . C 0 ? ? ? 1 18 130 'O6'' . O 0 ? ? ? 1 19 130 C1* . C 0 ? ? ? 1 20 130 C2* . C 0 ? ? ? 1 21 130 C3* . C 0 ? ? ? 1 22 130 C4* . C 0 ? ? ? 1 23 130 C5* . C 0 ? ? ? 1 24 130 C6* . C 0 ? ? ? 1 25 130 HC2 . H 0 ? ? ? 1 26 130 HC3 . H 0 ? ? ? 1 27 130 HC6 . H 0 ? ? ? 1 28 130 1HH1 . H 0 ? ? ? 0 29 130 2HH1 . H 0 ? ? ? 0 30 130 1HH2 . H 0 ? ? ? 0 31 130 HN3 . H 0 ? ? ? 1 32 130 '2HC'' . H 0 ? ? ? 0 33 130 '3HC'' . H 0 ? ? ? 0 34 130 '4HC'' . H 0 ? ? ? 0 35 130 HO6 . H 0 ? ? ? 1 36 130 H2* . H 0 ? ? ? 1 37 130 H3* . H 0 ? ? ? 1 38 130 H4* . H 0 ? ? ? 1 39 130 H5* . H 0 ? ? ? 1 40 130 H6* . H 0 ? ? ? 1 41 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 130 C1 C2 SING 1 130 C1 C6 DOUB 2 130 C1 C7 SING 3 130 C2 HC2 SING 4 130 C2 C3 DOUB 5 130 C3 HC3 SING 6 130 C3 C4 SING 7 130 C4 C5 DOUB 8 130 C4 N3 SING 9 130 C5 C6 SING 10 130 C5 N4 SING 11 130 C6 HC6 SING 12 130 C7 N1 SING 13 130 C7 N2 DOUB 14 130 N1 1HH1 SING 15 130 N1 2HH1 SING 16 130 N2 1HH2 SING 17 130 N3 HN3 SING 18 130 N3 C8 SING 19 130 N4 C8 DOUB 20 130 C8 'C1'' SING 21 130 'C1'' 'C2'' AROM 22 130 'C1'' 'C6'' AROM 23 130 'C2'' '2HC'' SING 24 130 'C2'' 'C3'' AROM 25 130 'C3'' '3HC'' SING 26 130 'C3'' 'C4'' AROM 27 130 'C4'' '4HC'' SING 28 130 'C4'' 'C5'' AROM 29 130 'C5'' 'C6'' AROM 30 130 'C5'' C1* SING 31 130 'C6'' 'O6'' SING 32 130 'O6'' HO6 SING 33 130 C1* C2* AROM 34 130 C1* C6* AROM 35 130 C2* C3* AROM 36 130 C2* H2* SING 37 130 C3* C4* AROM 38 130 C3* H3* SING 39 130 C4* C5* AROM 40 130 C4* H4* SING 41 130 C5* C6* AROM 42 130 C5* H5* SING 43 130 C6* H6* SING 44 # data_132 # _chem_comp.id 132 _chem_comp.name 6-CHLORO-2-(2-HYDROXY-BIPHENYL-3-YL)-1H-INDOLE-5-CARBOXAMIDINE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C21 H17 N3 O1 CL1' _chem_comp.pdbx_formal_charge 1+ _chem_comp.pdbx_release_status REL _chem_comp.mon_nstd_flag n _chem_comp.formula_weight 362.838 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 132 C1 . C 0 ? ? ? 1 1 132 C2 . C 0 ? ? ? 1 2 132 C3 . C 0 ? ? ? 1 3 132 C4 . C 0 ? ? ? 1 4 132 C5 . C 0 ? ? ? 1 5 132 C6 . C 0 ? ? ? 1 6 132 C7 . C 0 ? ? ? 1 7 132 N1 . N 0 ? ? ? 1 8 132 N2 . N 1 ? ? ? 1 9 132 N3 . N 0 ? ? ? 1 10 132 C9 . C 0 ? ? ? 1 11 132 C8 . C 0 ? ? ? 1 12 132 'C1'' . C 0 ? ? ? 1 13 132 'C2'' . C 0 ? ? ? 1 14 132 'C3'' . C 0 ? ? ? 1 15 132 'C4'' . C 0 ? ? ? 1 16 132 'C5'' . C 0 ? ? ? 1 17 132 'C6'' . C 0 ? ? ? 1 18 132 'O6'' . O 0 ? ? ? 1 19 132 C1* . C 0 ? ? ? 1 20 132 C2* . C 0 ? ? ? 1 21 132 C3* . C 0 ? ? ? 1 22 132 C4* . C 0 ? ? ? 1 23 132 C5* . C 0 ? ? ? 1 24 132 C6* . C 0 ? ? ? 1 25 132 CL2 . CL 0 ? ? ? 0 26 132 HC3 . H 0 ? ? ? 1 27 132 HC6 . H 0 ? ? ? 1 28 132 HC9 . H 0 ? ? ? 1 29 132 1HH1 . H 0 ? ? ? 0 30 132 2HH1 . H 0 ? ? ? 0 31 132 1HH2 . H 0 ? ? ? 0 32 132 2HH2 . H 0 ? ? ? 0 33 132 HN3 . H 0 ? ? ? 1 34 132 '2HC'' . H 0 ? ? ? 0 35 132 '3HC'' . H 0 ? ? ? 0 36 132 '4HC'' . H 0 ? ? ? 0 37 132 HO6 . H 0 ? ? ? 1 38 132 H2* . H 0 ? ? ? 1 39 132 H3* . H 0 ? ? ? 1 40 132 H4* . H 0 ? ? ? 1 41 132 H5* . H 0 ? ? ? 1 42 132 H6* . H 0 ? ? ? 1 43 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 132 C1 C2 SING 1 132 C1 C6 DOUB 2 132 C1 C7 SING 3 132 C2 CL2 SING 4 132 C2 C3 DOUB 5 132 C3 HC3 SING 6 132 C3 C4 SING 7 132 C4 C5 DOUB 8 132 C4 N3 SING 9 132 C5 C6 SING 10 132 C5 C9 SING 11 132 C6 HC6 SING 12 132 C7 N1 SING 13 132 C7 N2 DOUB 14 132 N1 1HH1 SING 15 132 N1 2HH1 SING 16 132 N2 1HH2 SING 17 132 N2 2HH2 SING 18 132 N3 HN3 SING 19 132 N3 C8 SING 20 132 C9 C8 DOUB 21 132 C9 HC9 SING 22 132 C8 'C1'' SING 23 132 'C1'' 'C2'' AROM 24 132 'C1'' 'C6'' AROM 25 132 'C2'' 'C3'' AROM 26 132 'C2'' '2HC'' SING 27 132 'C3'' '3HC'' SING 28 132 'C3'' 'C4'' AROM 29 132 'C4'' '4HC'' SING 30 132 'C4'' 'C5'' AROM 31 132 'C5'' 'C6'' AROM 32 132 'C5'' C1* SING 33 132 'C6'' 'O6'' SING 34 132 'O6'' HO6 SING 35 132 C1* C2* AROM 36 132 C1* C6* AROM 37 132 C2* C3* AROM 38 132 C2* H2* SING 39 132 C3* C4* AROM 40 132 C3* H3* SING 41 132 C4* C5* AROM 42 132 C4* H4* SING 43 132 C5* C6* AROM 44 132 C5* H5* SING 45 132 C6* H6* SING 46 # data_133 # _chem_comp.id 133 _chem_comp.name 6-FLUORO-2-(2-HYDROXY-3-ISOBUTOXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C18 H19 N4 O2 F1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 342.372 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 133 C1 . C 0 ? ? ? 1 1 133 C2 . C 0 ? ? ? 1 2 133 F2 . F 0 ? ? ? 1 3 133 C3 . C 0 ? ? ? 1 4 133 C4 . C 0 ? ? ? 1 5 133 C5 . C 0 ? ? ? 1 6 133 C6 . C 0 ? ? ? 1 7 133 C7 . C 0 ? ? ? 1 8 133 N1 . N 0 ? ? ? 1 9 133 N2 . N 0 ? ? ? 1 10 133 N3 . N 0 ? ? ? 1 11 133 N4 . N 0 ? ? ? 1 12 133 C8 . C 0 ? ? ? 1 13 133 'C1'' . C 0 ? ? ? 1 14 133 'C2'' . C 0 ? ? ? 1 15 133 'C3'' . C 0 ? ? ? 1 16 133 'C4'' . C 0 ? ? ? 1 17 133 'C5'' . C 0 ? ? ? 1 18 133 'C6'' . C 0 ? ? ? 1 19 133 'O6'' . O 0 ? ? ? 1 20 133 'O5'' . O 0 ? ? ? 1 21 133 C10 . C 0 ? ? ? 1 22 133 C20 . C 0 ? ? ? 1 23 133 C30 . C 0 ? ? ? 1 24 133 C40 . C 0 ? ? ? 1 25 133 HC3 . H 0 ? ? ? 1 26 133 HC6 . H 0 ? ? ? 1 27 133 1HH1 . H 0 ? ? ? 0 28 133 2HH1 . H 0 ? ? ? 0 29 133 1HH2 . H 0 ? ? ? 0 30 133 HN3 . H 0 ? ? ? 1 31 133 '2HC'' . H 0 ? ? ? 0 32 133 '3HC'' . H 0 ? ? ? 0 33 133 '4HC'' . H 0 ? ? ? 0 34 133 1H10 . H 0 ? ? ? 0 35 133 2H10 . H 0 ? ? ? 0 36 133 H20 . H 0 ? ? ? 1 37 133 1H30 . H 0 ? ? ? 0 38 133 2H30 . H 0 ? ? ? 0 39 133 3H30 . H 0 ? ? ? 0 40 133 1H40 . H 0 ? ? ? 0 41 133 2H40 . H 0 ? ? ? 0 42 133 3H40 . H 0 ? ? ? 0 43 133 '6HO'' . H 0 ? ? ? 0 44 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 133 C1 C2 DOUB 1 133 C1 C6 SING 2 133 C1 C7 SING 3 133 C2 F2 SING 4 133 C2 C3 SING 5 133 C3 HC3 SING 6 133 C3 C4 DOUB 7 133 C4 C5 SING 8 133 C4 N3 SING 9 133 C5 C6 DOUB 10 133 C5 N4 SING 11 133 C6 HC6 SING 12 133 C7 N1 SING 13 133 C7 N2 DOUB 14 133 N1 1HH1 SING 15 133 N1 2HH1 SING 16 133 N2 1HH2 SING 17 133 N3 HN3 SING 18 133 N3 C8 SING 19 133 N4 C8 DOUB 20 133 C8 'C1'' SING 21 133 'C1'' 'C2'' DOUB 22 133 'C1'' 'C6'' SING 23 133 'C2'' '2HC'' SING 24 133 'C2'' 'C3'' SING 25 133 'C3'' '3HC'' SING 26 133 'C3'' 'C4'' DOUB 27 133 'C4'' '4HC'' SING 28 133 'C4'' 'C5'' SING 29 133 'C5'' 'C6'' DOUB 30 133 'C5'' 'O5'' SING 31 133 'C6'' 'O6'' SING 32 133 'O6'' '6HO'' SING 33 133 'O5'' C10 SING 34 133 C10 1H10 SING 35 133 C10 2H10 SING 36 133 C10 C20 SING 37 133 C20 H20 SING 38 133 C20 C30 SING 39 133 C20 C40 SING 40 133 C30 1H30 SING 41 133 C30 2H30 SING 42 133 C30 3H30 SING 43 133 C40 1H40 SING 44 133 C40 2H40 SING 45 133 C40 3H40 SING 46 # data_134 # _chem_comp.id 134 _chem_comp.name ;6-FLUORO-2-[2-HYDROXY-3-(2-METHYL-CYCLOHEXYLOXY)-PHENYL]-1H-INDOLE-5-CARBOXAMIDINE ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C22 H24 N3 O2 F1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 381.449 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 134 C1 . C 0 ? ? ? 1 1 134 C2 . C 0 ? ? ? 1 2 134 F2 . F 0 ? ? ? 1 3 134 C3 . C 0 ? ? ? 1 4 134 C4 . C 0 ? ? ? 1 5 134 C5 . C 0 ? ? ? 1 6 134 C6 . C 0 ? ? ? 1 7 134 C7 . C 0 ? ? ? 1 8 134 N1 . N 0 ? ? ? 1 9 134 N2 . N 0 ? ? ? 1 10 134 N3 . N 0 ? ? ? 1 11 134 CN4 . C 0 ? ? ? 1 12 134 C8 . C 0 ? ? ? 1 13 134 'C1'' . C 0 ? ? ? 1 14 134 'C2'' . C 0 ? ? ? 1 15 134 'C3'' . C 0 ? ? ? 1 16 134 'C4'' . C 0 ? ? ? 1 17 134 'C5'' . C 0 ? ? ? 1 18 134 'C6'' . C 0 ? ? ? 1 19 134 'O6'' . O 0 ? ? ? 1 20 134 'O5'' . O 0 ? ? ? 1 21 134 C1* . C 0 ? ? ? 1 22 134 C2* . C 0 ? ? ? 1 23 134 C3* . C 0 ? ? ? 1 24 134 C4* . C 0 ? ? ? 1 25 134 C5* . C 0 ? ? ? 1 26 134 C6* . C 0 ? ? ? 1 27 134 CM . C 0 ? ? ? 1 28 134 HC3 . H 0 ? ? ? 1 29 134 HC6 . H 0 ? ? ? 1 30 134 1HH1 . H 0 ? ? ? 0 31 134 2HH1 . H 0 ? ? ? 0 32 134 1HH2 . H 0 ? ? ? 0 33 134 HN3 . H 0 ? ? ? 1 34 134 HN4 . H 0 ? ? ? 1 35 134 '2HC'' . H 0 ? ? ? 0 36 134 '3HC'' . H 0 ? ? ? 0 37 134 '4HC'' . H 0 ? ? ? 0 38 134 '6HO'' . H 0 ? ? ? 0 39 134 H6* . H 0 ? ? ? 1 40 134 1HM . H 0 ? ? ? 0 41 134 2HM . H 0 ? ? ? 0 42 134 3HM . H 0 ? ? ? 0 43 134 H1* . H 0 ? ? ? 1 44 134 1H2* . H 0 ? ? ? 0 45 134 2H2* . H 0 ? ? ? 0 46 134 1H3* . H 0 ? ? ? 0 47 134 2H3* . H 0 ? ? ? 0 48 134 1H4* . H 0 ? ? ? 0 49 134 2H4* . H 0 ? ? ? 0 50 134 1H5* . H 0 ? ? ? 0 51 134 2H5* . H 0 ? ? ? 0 52 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 134 C1 C2 DOUB 1 134 C1 C6 SING 2 134 C1 C7 SING 3 134 C2 F2 SING 4 134 C2 C3 SING 5 134 C3 HC3 SING 6 134 C3 C4 DOUB 7 134 C4 C5 SING 8 134 C4 N3 SING 9 134 C5 C6 DOUB 10 134 C5 CN4 SING 11 134 C6 HC6 SING 12 134 C7 N1 SING 13 134 C7 N2 DOUB 14 134 N1 1HH1 SING 15 134 N1 2HH1 SING 16 134 N2 1HH2 SING 17 134 N3 HN3 SING 18 134 N3 C8 SING 19 134 CN4 HN4 SING 20 134 CN4 C8 DOUB 21 134 C8 'C1'' SING 22 134 'C1'' 'C2'' DOUB 23 134 'C1'' 'C6'' SING 24 134 'C2'' '2HC'' SING 25 134 'C2'' 'C3'' SING 26 134 'C3'' '3HC'' SING 27 134 'C3'' 'C4'' DOUB 28 134 'C4'' '4HC'' SING 29 134 'C4'' 'C5'' SING 30 134 'C5'' 'C6'' DOUB 31 134 'C5'' 'O5'' SING 32 134 'C6'' 'O6'' SING 33 134 'O6'' '6HO'' SING 34 134 'O5'' C6* SING 35 134 C1* C2* SING 36 134 C1* C6* SING 37 134 C1* CM SING 38 134 C1* H1* SING 39 134 C2* C3* SING 40 134 C2* 1H2* SING 41 134 C2* 2H2* SING 42 134 C3* C4* SING 43 134 C3* 1H3* SING 44 134 C3* 2H3* SING 45 134 C4* C5* SING 46 134 C4* 1H4* SING 47 134 C4* 2H4* SING 48 134 C5* C6* SING 49 134 C5* 1H5* SING 50 134 C5* 2H5* SING 51 134 C6* H6* SING 52 134 CM 1HM SING 53 134 CM 2HM SING 54 134 CM 3HM SING 55 # data_135 # _chem_comp.id 135 _chem_comp.name N-(4-CARBAMIMIDOYL-PHENYL)-2-HYDROXY-BENZAMIDE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C14 H13 N3 O2' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 255.276 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 135 C1 . C 0 ? ? ? 1 1 135 C2 . C 0 ? ? ? 1 2 135 C3 . C 0 ? ? ? 1 3 135 C4 . C 0 ? ? ? 1 4 135 C5 . C 0 ? ? ? 1 5 135 C6 . C 0 ? ? ? 1 6 135 C7 . C 0 ? ? ? 1 7 135 N1 . N 0 ? ? ? 1 8 135 N2 . N 0 ? ? ? 1 9 135 N3 . N 0 ? ? ? 1 10 135 C8 . C 0 ? ? ? 1 11 135 O8 . O 0 ? ? ? 1 12 135 C9 . C 0 ? ? ? 1 13 135 C10 . C 0 ? ? ? 1 14 135 C11 . C 0 ? ? ? 1 15 135 C12 . C 0 ? ? ? 1 16 135 C13 . C 0 ? ? ? 1 17 135 C14 . C 0 ? ? ? 1 18 135 O14 . O 0 ? ? ? 1 19 135 H2 . H 0 ? ? ? 1 20 135 H3 . H 0 ? ? ? 1 21 135 H5 . H 0 ? ? ? 1 22 135 H6 . H 0 ? ? ? 1 23 135 1HH1 . H 0 ? ? ? 0 24 135 2HH1 . H 0 ? ? ? 0 25 135 1HH2 . H 0 ? ? ? 0 26 135 HN3 . H 0 ? ? ? 1 27 135 H10 . H 0 ? ? ? 1 28 135 H11 . H 0 ? ? ? 1 29 135 H12 . H 0 ? ? ? 1 30 135 H13 . H 0 ? ? ? 1 31 135 H14 . H 0 ? ? ? 1 32 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 135 C1 C2 AROM 1 135 C1 C6 AROM 2 135 C1 C7 SING 3 135 C2 H2 SING 4 135 C2 C3 AROM 5 135 C3 H3 SING 6 135 C3 C4 AROM 7 135 C4 C5 AROM 8 135 C4 N3 SING 9 135 C5 H5 SING 10 135 C5 C6 AROM 11 135 C6 H6 SING 12 135 C7 N1 SING 13 135 C7 N2 DOUB 14 135 N1 1HH1 SING 15 135 N1 2HH1 SING 16 135 N2 1HH2 SING 17 135 N3 HN3 SING 18 135 N3 C8 SING 19 135 C8 O8 DOUB 20 135 C8 C9 SING 21 135 C9 C10 AROM 22 135 C9 C14 AROM 23 135 C10 H10 SING 24 135 C10 C11 AROM 25 135 C11 H11 SING 26 135 C11 C12 AROM 27 135 C12 H12 SING 28 135 C12 C13 AROM 29 135 C13 H13 SING 30 135 C13 C14 AROM 31 135 C14 O14 SING 32 135 O14 H14 SING 33 # data_136 # _chem_comp.id 136 _chem_comp.name N-(4-CARBAMIMIDOYL-3-CHORO-PHENYL)-2-HYDROXY-3-IODO-5-METHYL-BENZAMIDE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C15 H13 N3 O2 CL1 I1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 429.644 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 136 C1 . C 0 ? ? ? 1 1 136 C2 . C 0 ? ? ? 1 2 136 CL2 . CL 0 ? ? ? 0 3 136 C3 . C 0 ? ? ? 1 4 136 C4 . C 0 ? ? ? 1 5 136 C5 . C 0 ? ? ? 1 6 136 C6 . C 0 ? ? ? 1 7 136 C7 . C 0 ? ? ? 1 8 136 N1 . N 0 ? ? ? 1 9 136 N2 . N 0 ? ? ? 1 10 136 N3 . N 0 ? ? ? 1 11 136 C8 . C 0 ? ? ? 1 12 136 O8 . O 0 ? ? ? 1 13 136 C9 . C 0 ? ? ? 1 14 136 C10 . C 0 ? ? ? 1 15 136 C11 . C 0 ? ? ? 1 16 136 C21 . C 0 ? ? ? 1 17 136 C12 . C 0 ? ? ? 1 18 136 C13 . C 0 ? ? ? 1 19 136 I13 . I 0 ? ? ? 1 20 136 C14 . C 0 ? ? ? 1 21 136 O14 . O 0 ? ? ? 1 22 136 H3 . H 0 ? ? ? 1 23 136 H5 . H 0 ? ? ? 1 24 136 H6 . H 0 ? ? ? 1 25 136 1HH1 . H 0 ? ? ? 0 26 136 2HH1 . H 0 ? ? ? 0 27 136 1HH2 . H 0 ? ? ? 0 28 136 HN3 . H 0 ? ? ? 1 29 136 H10 . H 0 ? ? ? 1 30 136 1H21 . H 0 ? ? ? 0 31 136 2H21 . H 0 ? ? ? 0 32 136 3H21 . H 0 ? ? ? 0 33 136 H12 . H 0 ? ? ? 1 34 136 H14 . H 0 ? ? ? 1 35 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 136 C1 C2 DOUB 1 136 C1 C6 SING 2 136 C1 C7 SING 3 136 C2 CL2 SING 4 136 C2 C3 SING 5 136 C3 H3 SING 6 136 C3 C4 DOUB 7 136 C4 C5 SING 8 136 C4 N3 SING 9 136 C5 H5 SING 10 136 C5 C6 DOUB 11 136 C6 H6 SING 12 136 C7 N1 SING 13 136 C7 N2 DOUB 14 136 N1 1HH1 SING 15 136 N1 2HH1 SING 16 136 N2 1HH2 SING 17 136 N3 HN3 SING 18 136 N3 C8 SING 19 136 C8 O8 DOUB 20 136 C8 C9 SING 21 136 C9 C10 DOUB 22 136 C9 C14 SING 23 136 C10 H10 SING 24 136 C10 C11 SING 25 136 C11 C21 SING 26 136 C11 C12 DOUB 27 136 C21 1H21 SING 28 136 C21 2H21 SING 29 136 C21 3H21 SING 30 136 C12 H12 SING 31 136 C12 C13 SING 32 136 C13 I13 SING 33 136 C13 C14 DOUB 34 136 C14 O14 SING 35 136 O14 H14 SING 36 # data_137 # _chem_comp.id 137 _chem_comp.name 1-(O-CARBOXY-PHENYLAMINO)-1-DEOXY-D-RIBULOSE-5-PHOSPHATE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C12 H18 N1 O9 P1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 351.249 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 137 P . P 0 ? ? ? 1 1 137 O1P . O 0 ? ? ? 1 2 137 O2P . O 0 ? ? ? 1 3 137 O3P . O 0 ? ? ? 1 4 137 'O5'' . O 0 ? ? ? 1 5 137 'C5'' . C 0 ? ? ? 1 6 137 'C4'' . C 0 ? ? ? 1 7 137 'O4'' . O 0 ? ? ? 1 8 137 'C3'' . C 0 ? ? ? 1 9 137 'O3'' . O 0 ? ? ? 1 10 137 'C2'' . C 0 ? ? ? 1 11 137 'O2'' . O 0 ? ? ? 1 12 137 'C1'' . C 0 ? ? ? 1 13 137 NH . N 0 ? ? ? 1 14 137 C1 . C 0 ? ? ? 1 15 137 C2 . C 0 ? ? ? 1 16 137 C3 . C 0 ? ? ? 1 17 137 C4 . C 0 ? ? ? 1 18 137 C5 . C 0 ? ? ? 1 19 137 C6 . C 0 ? ? ? 1 20 137 C7 . C 0 ? ? ? 1 21 137 O71 . O 0 ? ? ? 1 22 137 O72 . O 0 ? ? ? 1 23 137 2HOP . H 0 ? ? ? 0 24 137 3HOP . H 0 ? ? ? 0 25 137 '1H5'' . H 0 ? ? ? 0 26 137 '2H5'' . H 0 ? ? ? 0 27 137 'H4'' . H 0 ? ? ? 1 28 137 '4HO'' . H 0 ? ? ? 0 29 137 'H3'' . H 0 ? ? ? 1 30 137 '3HO'' . H 0 ? ? ? 0 31 137 'H2'' . H 0 ? ? ? 1 32 137 '2HO'' . H 0 ? ? ? 0 33 137 '1H1'' . H 0 ? ? ? 0 34 137 '2H1'' . H 0 ? ? ? 0 35 137 HNH . H 0 ? ? ? 1 36 137 H3 . H 0 ? ? ? 1 37 137 H4 . H 0 ? ? ? 1 38 137 H5 . H 0 ? ? ? 1 39 137 H6 . H 0 ? ? ? 1 40 137 HO7 . H 0 ? ? ? 1 41 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 137 P O1P DOUB 1 137 P O2P SING 2 137 P O3P SING 3 137 P 'O5'' SING 4 137 O2P 2HOP SING 5 137 O3P 3HOP SING 6 137 'O5'' 'C5'' SING 7 137 'C5'' 'C4'' SING 8 137 'C5'' '1H5'' SING 9 137 'C5'' '2H5'' SING 10 137 'C4'' 'O4'' SING 11 137 'C4'' 'C3'' SING 12 137 'C4'' 'H4'' SING 13 137 'O4'' '4HO'' SING 14 137 'C3'' 'O3'' SING 15 137 'C3'' 'C2'' SING 16 137 'C3'' 'H3'' SING 17 137 'O3'' '3HO'' SING 18 137 'C2'' 'O2'' SING 19 137 'C2'' 'C1'' SING 20 137 'C2'' 'H2'' SING 21 137 'O2'' '2HO'' SING 22 137 'C1'' NH SING 23 137 'C1'' '1H1'' SING 24 137 'C1'' '2H1'' SING 25 137 NH C2 SING 26 137 NH HNH SING 27 137 C1 C2 DOUB 28 137 C1 C6 SING 29 137 C1 C7 SING 30 137 C2 C3 SING 31 137 C3 C4 DOUB 32 137 C3 H3 SING 33 137 C4 C5 SING 34 137 C4 H4 SING 35 137 C5 C6 DOUB 36 137 C5 H5 SING 37 137 C6 H6 SING 38 137 C7 O71 SING 39 137 C7 O72 DOUB 40 137 O71 HO7 SING 41 # data_138 # _chem_comp.id 138 _chem_comp.name ;N-[5'-O-PHOSPHONO-RIBOFURANOSYL]-2-[2-HYDROXY-2-[4-[GLUTAMIC ACID]-N-CARBONYLPHENYL]-3-[2-AMINO-4-HYDROXY-QUINAZOLIN-6-YL]-PROPANYLAMINO]-ACETAMIDE ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C30 H37 N6 O15 P1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 752.627 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 138 N1 . N 0 ? ? ? 1 1 138 C2 . C 0 ? ? ? 1 2 138 NA2 . N 0 ? ? ? 1 3 138 N3 . N 0 ? ? ? 1 4 138 C4 . C 0 ? ? ? 1 5 138 O4 . O 0 ? ? ? 1 6 138 C4A . C 0 ? ? ? 1 7 138 C8A . C 0 ? ? ? 1 8 138 C8 . C 0 ? ? ? 1 9 138 C7 . C 0 ? ? ? 1 10 138 C6 . C 0 ? ? ? 1 11 138 C9 . C 0 ? ? ? 1 12 138 C10 . C 0 ? ? ? 1 13 138 OA2 . O 0 ? ? ? 1 14 138 CA1 . C 0 ? ? ? 1 15 138 C5 . C 0 ? ? ? 1 16 138 C13 . C 0 ? ? ? 1 17 138 C12 . C 0 ? ? ? 1 18 138 C11 . C 0 ? ? ? 1 19 138 C17 . C 0 ? ? ? 1 20 138 O17 . O 0 ? ? ? 1 21 138 C16 . C 0 ? ? ? 1 22 138 C15 . C 0 ? ? ? 1 23 138 C14 . C 0 ? ? ? 1 24 138 N . N 0 ? ? ? 1 25 138 CA . C 0 ? ? ? 1 26 138 C . C 0 ? ? ? 1 27 138 O . O 0 ? ? ? 1 28 138 OT . O 0 ? ? ? 1 29 138 CB . C 0 ? ? ? 1 30 138 CG . C 0 ? ? ? 1 31 138 CD . C 0 ? ? ? 1 32 138 OE2 . O 0 ? ? ? 1 33 138 OE1 . O 0 ? ? ? 1 34 138 C24 . C 0 ? ? ? 1 35 138 O24 . O 0 ? ? ? 1 36 138 C23 . C 0 ? ? ? 1 37 138 O23 . O 0 ? ? ? 1 38 138 C22 . C 0 ? ? ? 1 39 138 O26 . O 0 ? ? ? 1 40 138 C25 . C 0 ? ? ? 1 41 138 C27 . C 0 ? ? ? 1 42 138 O28 . O 0 ? ? ? 1 43 138 N21 . N 0 ? ? ? 1 44 138 C20 . C 0 ? ? ? 1 45 138 O20 . O 0 ? ? ? 1 46 138 C19 . C 0 ? ? ? 1 47 138 N18 . N 0 ? ? ? 1 48 138 P29 . P 0 ? ? ? 1 49 138 O30 . O 0 ? ? ? 1 50 138 O31 . O 0 ? ? ? 1 51 138 O32 . O 0 ? ? ? 1 52 138 HO . H 0 ? ? ? 1 53 138 HA . H 0 ? ? ? 1 54 138 1HB . H 0 ? ? ? 0 55 138 2HB . H 0 ? ? ? 0 56 138 1HG . H 0 ? ? ? 0 57 138 2HG . H 0 ? ? ? 0 58 138 HE1 . H 0 ? ? ? 1 59 138 H . H 0 ? ? ? 1 60 138 H12 . H 0 ? ? ? 1 61 138 H13 . H 0 ? ? ? 1 62 138 H15 . H 0 ? ? ? 1 63 138 H16 . H 0 ? ? ? 1 64 138 HA2 . H 0 ? ? ? 1 65 138 H5 . H 0 ? ? ? 1 66 138 H7 . H 0 ? ? ? 1 67 138 H8 . H 0 ? ? ? 1 68 138 HO4 . H 0 ? ? ? 1 69 138 1HA2 . H 0 ? ? ? 0 70 138 2HA2 . H 0 ? ? ? 0 71 138 1H9 . H 0 ? ? ? 0 72 138 2H9 . H 0 ? ? ? 0 73 138 1HA1 . H 0 ? ? ? 0 74 138 2HA1 . H 0 ? ? ? 0 75 138 H18 . H 0 ? ? ? 1 76 138 1H19 . H 0 ? ? ? 0 77 138 2H19 . H 0 ? ? ? 0 78 138 H21 . H 0 ? ? ? 1 79 138 H22 . H 0 ? ? ? 1 80 138 H23 . H 0 ? ? ? 1 81 138 HO3 . H 0 ? ? ? 1 82 138 H24 . H 0 ? ? ? 1 83 138 HO5 . H 0 ? ? ? 1 84 138 H25 . H 0 ? ? ? 1 85 138 1H27 . H 0 ? ? ? 0 86 138 2H27 . H 0 ? ? ? 0 87 138 HO0 . H 0 ? ? ? 1 88 138 HO1 . H 0 ? ? ? 1 89 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 138 N1 C2 DOUB 1 138 N1 C8A SING 2 138 C2 NA2 SING 3 138 C2 N3 SING 4 138 NA2 1HA2 SING 5 138 NA2 2HA2 SING 6 138 N3 C4 DOUB 7 138 C4 O4 SING 8 138 C4 C4A SING 9 138 O4 HO4 SING 10 138 C4A C8A DOUB 11 138 C4A C5 SING 12 138 C8A C8 SING 13 138 C8 C7 DOUB 14 138 C8 H8 SING 15 138 C7 C6 SING 16 138 C7 H7 SING 17 138 C6 C9 SING 18 138 C6 C5 DOUB 19 138 C9 C10 SING 20 138 C9 1H9 SING 21 138 C9 2H9 SING 22 138 C10 OA2 SING 23 138 C10 CA1 SING 24 138 C10 C14 SING 25 138 OA2 HA2 SING 26 138 CA1 N18 SING 27 138 CA1 1HA1 SING 28 138 CA1 2HA1 SING 29 138 C5 H5 SING 30 138 C13 C12 DOUB 31 138 C13 C14 SING 32 138 C13 H13 SING 33 138 C12 C11 SING 34 138 C12 H12 SING 35 138 C11 C17 SING 36 138 C11 C16 DOUB 37 138 C17 O17 DOUB 38 138 C17 N SING 39 138 C16 C15 SING 40 138 C16 H16 SING 41 138 C15 C14 DOUB 42 138 C15 H15 SING 43 138 N CA SING 44 138 N H SING 45 138 CA C SING 46 138 CA CB SING 47 138 CA HA SING 48 138 C O SING 49 138 C OT DOUB 50 138 O HO SING 51 138 CB CG SING 52 138 CB 1HB SING 53 138 CB 2HB SING 54 138 CG CD SING 55 138 CG 1HG SING 56 138 CG 2HG SING 57 138 CD OE2 DOUB 58 138 CD OE1 SING 59 138 OE1 HE1 SING 60 138 C24 O24 SING 61 138 C24 C23 SING 62 138 C24 C25 SING 63 138 C24 H24 SING 64 138 O24 HO5 SING 65 138 C23 O23 SING 66 138 C23 C22 SING 67 138 C23 H23 SING 68 138 O23 HO3 SING 69 138 C22 O26 SING 70 138 C22 N21 SING 71 138 C22 H22 SING 72 138 O26 C25 SING 73 138 C25 C27 SING 74 138 C25 H25 SING 75 138 C27 O28 SING 76 138 C27 1H27 SING 77 138 C27 2H27 SING 78 138 O28 P29 SING 79 138 N21 C20 SING 80 138 N21 H21 SING 81 138 C20 O20 DOUB 82 138 C20 C19 SING 83 138 C19 N18 SING 84 138 C19 1H19 SING 85 138 C19 2H19 SING 86 138 N18 H18 SING 87 138 P29 O30 SING 88 138 P29 O31 SING 89 138 P29 O32 DOUB 90 138 O30 HO0 SING 91 138 O31 HO1 SING 92 # data_139 # _chem_comp.id 139 _chem_comp.name ;ADENOSINE-5'-[TRIHYDROGEN DIPHOSPHATE] P'-3'-ESTER WITH 2'-DEOXYURIDINE ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C19 H25 N7 O14 P2' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 637.393 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 139 PA . P 0 ? ? ? 1 1 139 O1A . O 0 ? ? ? 1 2 139 O2A . O 0 ? ? ? 1 3 139 O5*A . O 0 ? ? ? 0 4 139 PB . P 0 ? ? ? 1 5 139 O1B . O 0 ? ? ? 1 6 139 O2B . O 0 ? ? ? 1 7 139 O3A . O 0 ? ? ? 1 8 139 N9A . N 0 ? ? ? 1 9 139 C4A . C 0 ? ? ? 1 10 139 N3A . N 0 ? ? ? 1 11 139 C2A . C 0 ? ? ? 1 12 139 N1A . N 0 ? ? ? 1 13 139 C6A . C 0 ? ? ? 1 14 139 N6A . N 0 ? ? ? 1 15 139 C5A . C 0 ? ? ? 1 16 139 N7A . N 0 ? ? ? 1 17 139 C8A . C 0 ? ? ? 1 18 139 C5*A . C 0 ? ? ? 0 19 139 C4*A . C 0 ? ? ? 0 20 139 O4*A . O 0 ? ? ? 0 21 139 C1*A . C 0 ? ? ? 0 22 139 C2*A . C 0 ? ? ? 0 23 139 O2*A . O 0 ? ? ? 0 24 139 C3*A . C 0 ? ? ? 0 25 139 O3*A . O 0 ? ? ? 0 26 139 O5*U . O 0 ? ? ? 0 27 139 C5*U . C 0 ? ? ? 0 28 139 C4*U . C 0 ? ? ? 0 29 139 O4*U . O 0 ? ? ? 0 30 139 C1*U . C 0 ? ? ? 0 31 139 C2*U . C 0 ? ? ? 0 32 139 C3*U . C 0 ? ? ? 0 33 139 O3*U . O 0 ? ? ? 0 34 139 N1U . N 0 ? ? ? 1 35 139 C6U . C 0 ? ? ? 1 36 139 C2U . C 0 ? ? ? 1 37 139 O2U . O 0 ? ? ? 1 38 139 N3U . N 0 ? ? ? 1 39 139 C4U . C 0 ? ? ? 1 40 139 O4U . O 0 ? ? ? 1 41 139 C5U . C 0 ? ? ? 1 42 139 2HOA . H 0 ? ? ? 0 43 139 2HOB . H 0 ? ? ? 0 44 139 1H6A . H 0 ? ? ? 0 45 139 2H6A . H 0 ? ? ? 0 46 139 H1A . H 0 ? ? ? 1 47 139 H2A . H 0 ? ? ? 1 48 139 H8A . H 0 ? ? ? 1 49 139 H1*A . H 0 ? ? ? 0 50 139 H2*A . H 0 ? ? ? 0 51 139 2H*A . H 0 ? ? ? 0 52 139 H3*A . H 0 ? ? ? 0 53 139 3H*A . H 0 ? ? ? 0 54 139 H4*A . H 0 ? ? ? 0 55 139 1HA5 . H 0 ? ? ? 0 56 139 2HA5 . H 0 ? ? ? 0 57 139 5H*U . H 0 ? ? ? 0 58 139 1HU5 . H 0 ? ? ? 0 59 139 2HU5 . H 0 ? ? ? 0 60 139 H4*U . H 0 ? ? ? 0 61 139 H1*U . H 0 ? ? ? 0 62 139 1HU2 . H 0 ? ? ? 0 63 139 2HU2 . H 0 ? ? ? 0 64 139 H3*U . H 0 ? ? ? 0 65 139 H5U . H 0 ? ? ? 1 66 139 H6U . H 0 ? ? ? 1 67 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 139 PA O1A DOUB 1 139 PA O2A SING 2 139 PA O5*A SING 3 139 PA O3A SING 4 139 O2A 2HOA SING 5 139 O5*A C5*A SING 6 139 PB O1B DOUB 7 139 PB O2B SING 8 139 PB O3A SING 9 139 PB O3*U SING 10 139 O2B 2HOB SING 11 139 N9A C4A AROM 12 139 N9A C8A AROM 13 139 N9A C1*A SING 14 139 C4A N3A AROM 15 139 C4A C5A AROM 16 139 N3A C2A AROM 17 139 C2A N1A AROM 18 139 C2A H2A SING 19 139 N1A C6A AROM 20 139 N1A H1A SING 21 139 C6A N6A SING 22 139 C6A C5A AROM 23 139 N6A 1H6A SING 24 139 N6A 2H6A SING 25 139 C5A N7A AROM 26 139 N7A C8A AROM 27 139 C8A H8A SING 28 139 C5*A C4*A SING 29 139 C5*A 1HA5 SING 30 139 C5*A 2HA5 SING 31 139 C4*A O4*A SING 32 139 C4*A C3*A SING 33 139 C4*A H4*A SING 34 139 O4*A C1*A SING 35 139 C1*A C2*A SING 36 139 C1*A H1*A SING 37 139 C2*A O2*A SING 38 139 C2*A C3*A SING 39 139 C2*A H2*A SING 40 139 O2*A 2H*A SING 41 139 C3*A O3*A SING 42 139 C3*A H3*A SING 43 139 O3*A 3H*A SING 44 139 O5*U C5*U SING 45 139 O5*U 5H*U SING 46 139 C5*U C4*U SING 47 139 C5*U 1HU5 SING 48 139 C5*U 2HU5 SING 49 139 C4*U O4*U SING 50 139 C4*U C3*U SING 51 139 C4*U H4*U SING 52 139 O4*U C1*U SING 53 139 C1*U C2*U SING 54 139 C1*U N1U SING 55 139 C1*U H1*U SING 56 139 C2*U C3*U SING 57 139 C2*U 1HU2 SING 58 139 C2*U 2HU2 SING 59 139 C3*U O3*U SING 60 139 C3*U H3*U SING 61 139 N1U C6U AROM 62 139 N1U C2U AROM 63 139 C6U C5U AROM 64 139 C6U H6U SING 65 139 C2U O2U DOUB 66 139 C2U N3U AROM 67 139 N3U C4U AROM 68 139 C4U O4U DOUB 69 139 C4U C5U AROM 70 139 C5U H5U SING 71 # data_13A # _chem_comp.id 13A _chem_comp.name ;7-(3,4-DIHYDROXY-5R-HYDROXYMETHYLTETRAHYDROFURAN-2-YL)-2,2-DIOXO-1,2R,3R,7-TETRAHYDRO-2L6-IMIDAZO[4,5-C][1,2,6]THIADIAZIN-4S-ONE ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C9 H12 N4 O7 S1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 320.276 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 13A O21 . O 0 9.419 20.988 27.600 1 1 13A S16 . S 0 9.349 22.434 28.225 1 2 13A O20 . O 0 10.917 22.872 28.010 1 3 13A N17 . N 0 8.827 22.281 29.841 1 4 13A C18 . C 0 7.678 22.838 30.316 1 5 13A O19 . O 0 7.323 22.700 31.478 1 6 13A C13 . C 0 6.787 23.702 29.280 1 7 13A N12 . N 0 5.581 24.321 29.682 1 8 13A C11 . C 0 5.301 24.895 28.387 1 9 13A N15 . N 0 8.344 23.353 27.300 1 10 13A C14 . C 0 7.122 23.923 27.900 1 11 13A N10 . N 0 6.181 24.694 27.269 1 12 13A C5 . C 0 6.400 25.026 25.811 1 13 13A O1 . O 0 7.356 26.103 25.613 1 14 13A C4 . C 0 5.137 25.359 24.948 1 15 13A O7 . O 0 4.779 24.234 24.142 1 16 13A C3 . C 0 5.603 26.601 24.107 1 17 13A O6 . O 0 6.063 26.230 22.901 1 18 13A C2 . C 0 6.709 27.262 24.935 1 19 13A C8 . C 0 6.937 28.444 25.973 1 20 13A O9 . O 0 6.595 29.509 26.856 1 21 13A HO9 . H 0 ? ? ? 1 22 13A 1H8 . H 0 ? ? ? 0 23 13A 2H8 . H 0 ? ? ? 0 24 13A H2 . H 0 ? ? ? 1 25 13A H5 . H 0 ? ? ? 1 26 13A H4 . H 0 ? ? ? 1 27 13A HO7 . H 0 ? ? ? 1 28 13A H3 . H 0 ? ? ? 1 29 13A HO6 . H 0 ? ? ? 1 30 13A H11 . H 0 ? ? ? 1 31 13A H17 . H 0 ? ? ? 1 32 13A H15 . H 0 ? ? ? 1 33 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 13A O21 S16 DOUB 1 13A S16 N17 SING 2 13A S16 O20 DOUB 3 13A S16 N15 SING 4 13A N17 C18 SING 5 13A N17 H17 SING 6 13A C18 C13 SING 7 13A C18 O19 DOUB 8 13A C13 N12 SING 9 13A C13 C14 DOUB 10 13A N12 C11 DOUB 11 13A C11 N10 SING 12 13A C11 H11 SING 13 13A N15 C14 SING 14 13A N15 H15 SING 15 13A C14 N10 SING 16 13A N10 C5 SING 17 13A C5 O1 SING 18 13A C5 C4 SING 19 13A C5 H5 SING 20 13A O1 C2 SING 21 13A C4 O7 SING 22 13A C4 C3 SING 23 13A C4 H4 SING 24 13A O7 HO7 SING 25 13A C3 C2 SING 26 13A C3 O6 SING 27 13A C3 H3 SING 28 13A O6 HO6 SING 29 13A C2 C8 SING 30 13A C2 H2 SING 31 13A C8 O9 SING 32 13A C8 1H8 SING 33 13A C8 2H8 SING 34 13A O9 HO9 SING 35 # data_13D # _chem_comp.id 13D _chem_comp.name 1,3-DIAMINOPROPANE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C3 H10 N2' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 74.125 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 13D CA . C 0 17.221 17.031 22.912 1 1 13D CB . C 0 16.58 16.436 21.645 1 2 13D CC . C 0 15.087 16.767 21.572 1 3 13D ND . N 0 14.677 16.871 20.16 1 4 13D NAA . N 0 16.747 16.324 24.11 1 5 13D 1HAC . H 0 17.051 18.131 22.985 0 6 13D 2HAC . H 0 18.334 17.039 22.849 0 7 13D 1HBC . H 0 16.76 15.338 21.571 0 8 13D 2HBC . H 0 17.117 16.76 20.723 0 9 13D 1HAA . H 0 16.318 16.77 24.921 0 10 13D 2HAA . H 0 17.349 15.883 24.806 0 11 13D 1HCC . H 0 14.829 17.682 22.155 0 12 13D 2HCC . H 0 14.465 16.036 22.139 0 13 13D 1HDN . H 0 15.558 17.07 19.686 0 14 13D 2HDN . H 0 14.152 17.746 20.144 0 15 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 13D CA CB SING 1 13D CA NAA SING 2 13D CA 1HAC SING 3 13D CA 2HAC SING 4 13D CB CC SING 5 13D CB 1HBC SING 6 13D CB 2HBC SING 7 13D CC ND SING 8 13D CC 1HCC SING 9 13D CC 2HCC SING 10 13D ND 1HDN SING 11 13D ND 2HDN SING 12 13D NAA 1HAA SING 13 13D NAA 2HAA SING 14 # data_13P # _chem_comp.id 13P _chem_comp.name 1,3-DIHYDROXYACETONEPHOSPHATE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C3 H7 O6 P1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 170.058 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 13P P . P 0 ? ? ? 1 1 13P O1P . O 0 ? ? ? 1 2 13P O2P . O 0 ? ? ? 1 3 13P O3P . O 0 ? ? ? 1 4 13P O1 . O 0 ? ? ? 1 5 13P C1 . C 0 ? ? ? 1 6 13P C2 . C 0 ? ? ? 1 7 13P O2 . O 0 ? ? ? 1 8 13P C3 . C 0 ? ? ? 1 9 13P O3 . O 0 ? ? ? 1 10 13P 2HOP . H 0 ? ? ? 0 11 13P 3HOP . H 0 ? ? ? 0 12 13P 1H1 . H 0 ? ? ? 0 13 13P 2H1 . H 0 ? ? ? 0 14 13P 1H3 . H 0 ? ? ? 0 15 13P 2H3 . H 0 ? ? ? 0 16 13P HO3 . H 0 ? ? ? 1 17 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 13P P O1 SING 1 13P P O1P DOUB 2 13P P O2P SING 3 13P P O3P SING 4 13P O2P 2HOP SING 5 13P O3P 3HOP SING 6 13P O1 C1 SING 7 13P C1 C2 SING 8 13P C1 1H1 SING 9 13P C1 2H1 SING 10 13P C2 C3 SING 11 13P C2 O2 DOUB 12 13P C3 O3 SING 13 13P C3 1H3 SING 14 13P C3 2H3 SING 15 13P O3 HO3 SING 16 # data_13R # _chem_comp.id 13R _chem_comp.name '13(R)-HYDROPEROXY-9(Z),11(E)-OCTADECADIENOIC ACID' _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C18 H32 O4' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 312.448 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 13R C1 . C 0 ? ? ? 1 1 13R C2 . C 0 ? ? ? 1 2 13R C3 . C 0 ? ? ? 1 3 13R C4 . C 0 ? ? ? 1 4 13R C5 . C 0 ? ? ? 1 5 13R C6 . C 0 ? ? ? 1 6 13R C7 . C 0 ? ? ? 1 7 13R C8 . C 0 ? ? ? 1 8 13R C9 . C 0 ? ? ? 1 9 13R C10 . C 0 ? ? ? 1 10 13R C11 . C 0 ? ? ? 1 11 13R C12 . C 0 ? ? ? 1 12 13R C13 . C 0 ? ? ? 1 13 13R C14 . C 0 ? ? ? 1 14 13R C15 . C 0 ? ? ? 1 15 13R C16 . C 0 ? ? ? 1 16 13R C17 . C 0 ? ? ? 1 17 13R C18 . C 0 ? ? ? 1 18 13R O19 . O 0 ? ? ? 1 19 13R O20 . O 0 ? ? ? 1 20 13R O21 . O 0 ? ? ? 1 21 13R O22 . O 0 ? ? ? 1 22 13R 1H2 . H 0 ? ? ? 0 23 13R 2H2 . H 0 ? ? ? 0 24 13R 1H3 . H 0 ? ? ? 0 25 13R 2H3 . H 0 ? ? ? 0 26 13R 1H4 . H 0 ? ? ? 0 27 13R 2H4 . H 0 ? ? ? 0 28 13R 1H5 . H 0 ? ? ? 0 29 13R 2H5 . H 0 ? ? ? 0 30 13R 1H6 . H 0 ? ? ? 0 31 13R 2H6 . H 0 ? ? ? 0 32 13R 1H7 . H 0 ? ? ? 0 33 13R 2H7 . H 0 ? ? ? 0 34 13R 1H8 . H 0 ? ? ? 0 35 13R 2H8 . H 0 ? ? ? 0 36 13R 1H9 . H 0 ? ? ? 0 37 13R 1H10 . H 0 ? ? ? 0 38 13R 1H11 . H 0 ? ? ? 0 39 13R 1H12 . H 0 ? ? ? 0 40 13R 1H13 . H 0 ? ? ? 0 41 13R 1H14 . H 0 ? ? ? 0 42 13R 2H14 . H 0 ? ? ? 0 43 13R 1H15 . H 0 ? ? ? 0 44 13R 2H15 . H 0 ? ? ? 0 45 13R 1H16 . H 0 ? ? ? 0 46 13R 2H16 . H 0 ? ? ? 0 47 13R 1H17 . H 0 ? ? ? 0 48 13R 2H17 . H 0 ? ? ? 0 49 13R 1H18 . H 0 ? ? ? 0 50 13R 2H18 . H 0 ? ? ? 0 51 13R 3H18 . H 0 ? ? ? 0 52 13R 1H20 . H 0 ? ? ? 0 53 13R 1H22 . H 0 ? ? ? 0 54 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 13R C1 C2 SING 1 13R C1 O19 DOUB 2 13R C1 O20 SING 3 13R C2 C3 SING 4 13R C2 1H2 SING 5 13R C2 2H2 SING 6 13R C3 C4 SING 7 13R C3 1H3 SING 8 13R C3 2H3 SING 9 13R C4 C5 SING 10 13R C4 1H4 SING 11 13R C4 2H4 SING 12 13R C5 C6 SING 13 13R C5 1H5 SING 14 13R C5 2H5 SING 15 13R C6 C7 SING 16 13R C6 1H6 SING 17 13R C6 2H6 SING 18 13R C7 C8 SING 19 13R C7 1H7 SING 20 13R C7 2H7 SING 21 13R C8 C9 SING 22 13R C8 1H8 SING 23 13R C8 2H8 SING 24 13R C9 C10 DOUB 25 13R C9 1H9 SING 26 13R C10 C11 SING 27 13R C10 1H10 SING 28 13R C11 C12 DOUB 29 13R C11 1H11 SING 30 13R C12 C13 SING 31 13R C12 1H12 SING 32 13R C13 C14 SING 33 13R C13 O21 SING 34 13R C13 1H13 SING 35 13R C14 C15 SING 36 13R C14 1H14 SING 37 13R C14 2H14 SING 38 13R C15 C16 SING 39 13R C15 1H15 SING 40 13R C15 2H15 SING 41 13R C16 C17 SING 42 13R C16 1H16 SING 43 13R C16 2H16 SING 44 13R C17 C18 SING 45 13R C17 1H17 SING 46 13R C17 2H17 SING 47 13R C18 1H18 SING 48 13R C18 2H18 SING 49 13R C18 3H18 SING 50 13R O20 1H20 SING 51 13R O21 O22 SING 52 13R O22 1H22 SING 53 # data_13S # _chem_comp.id 13S _chem_comp.name '13(S)-HYDROPEROXY-9(Z),11(E)-OCTADECADIENOIC ACID' _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C18 H32 O4' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 312.448 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 13S C1 . C 0 ? ? ? 1 1 13S C2 . C 0 ? ? ? 1 2 13S C3 . C 0 ? ? ? 1 3 13S C4 . C 0 ? ? ? 1 4 13S C5 . C 0 ? ? ? 1 5 13S C6 . C 0 ? ? ? 1 6 13S C7 . C 0 ? ? ? 1 7 13S C8 . C 0 ? ? ? 1 8 13S C9 . C 0 ? ? ? 1 9 13S C10 . C 0 ? ? ? 1 10 13S C11 . C 0 ? ? ? 1 11 13S C12 . C 0 ? ? ? 1 12 13S C13 . C 0 ? ? ? 1 13 13S C14 . C 0 ? ? ? 1 14 13S C15 . C 0 ? ? ? 1 15 13S C16 . C 0 ? ? ? 1 16 13S C17 . C 0 ? ? ? 1 17 13S C18 . C 0 ? ? ? 1 18 13S O19 . O 0 ? ? ? 1 19 13S O20 . O 0 ? ? ? 1 20 13S O21 . O 0 ? ? ? 1 21 13S O22 . O 0 ? ? ? 1 22 13S 1H2 . H 0 ? ? ? 0 23 13S 2H2 . H 0 ? ? ? 0 24 13S 1H3 . H 0 ? ? ? 0 25 13S 2H3 . H 0 ? ? ? 0 26 13S 1H4 . H 0 ? ? ? 0 27 13S 2H4 . H 0 ? ? ? 0 28 13S 1H5 . H 0 ? ? ? 0 29 13S 2H5 . H 0 ? ? ? 0 30 13S 1H6 . H 0 ? ? ? 0 31 13S 2H6 . H 0 ? ? ? 0 32 13S 1H7 . H 0 ? ? ? 0 33 13S 2H7 . H 0 ? ? ? 0 34 13S 1H8 . H 0 ? ? ? 0 35 13S 2H8 . H 0 ? ? ? 0 36 13S 1H9 . H 0 ? ? ? 0 37 13S 1H10 . H 0 ? ? ? 0 38 13S 1H11 . H 0 ? ? ? 0 39 13S 1H12 . H 0 ? ? ? 0 40 13S 1H13 . H 0 ? ? ? 0 41 13S 1H14 . H 0 ? ? ? 0 42 13S 2H14 . H 0 ? ? ? 0 43 13S 1H15 . H 0 ? ? ? 0 44 13S 2H15 . H 0 ? ? ? 0 45 13S 1H16 . H 0 ? ? ? 0 46 13S 2H16 . H 0 ? ? ? 0 47 13S 1H17 . H 0 ? ? ? 0 48 13S 2H17 . H 0 ? ? ? 0 49 13S 1H18 . H 0 ? ? ? 0 50 13S 2H18 . H 0 ? ? ? 0 51 13S 3H18 . H 0 ? ? ? 0 52 13S 1H20 . H 0 ? ? ? 0 53 13S 1H22 . H 0 ? ? ? 0 54 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 13S C1 C2 SING 1 13S C1 O19 DOUB 2 13S C1 O20 SING 3 13S C2 C3 SING 4 13S C2 1H2 SING 5 13S C2 2H2 SING 6 13S C3 C4 SING 7 13S C3 1H3 SING 8 13S C3 2H3 SING 9 13S C4 C5 SING 10 13S C4 1H4 SING 11 13S C4 2H4 SING 12 13S C5 C6 SING 13 13S C5 1H5 SING 14 13S C5 2H5 SING 15 13S C6 C7 SING 16 13S C6 1H6 SING 17 13S C6 2H6 SING 18 13S C7 C8 SING 19 13S C7 1H7 SING 20 13S C7 2H7 SING 21 13S C8 C9 SING 22 13S C8 1H8 SING 23 13S C8 2H8 SING 24 13S C9 C10 DOUB 25 13S C9 1H9 SING 26 13S C10 C11 SING 27 13S C10 1H10 SING 28 13S C11 C12 DOUB 29 13S C11 1H11 SING 30 13S C12 C13 SING 31 13S C12 1H12 SING 32 13S C13 C14 SING 33 13S C13 O21 SING 34 13S C13 1H13 SING 35 13S C14 C15 SING 36 13S C14 1H14 SING 37 13S C14 2H14 SING 38 13S C15 C16 SING 39 13S C15 1H15 SING 40 13S C15 2H15 SING 41 13S C16 C17 SING 42 13S C16 1H16 SING 43 13S C16 2H16 SING 44 13S C17 C18 SING 45 13S C17 1H17 SING 46 13S C17 2H17 SING 47 13S C18 1H18 SING 48 13S C18 2H18 SING 49 13S C18 3H18 SING 50 13S O20 1H20 SING 51 13S O21 O22 SING 52 13S O22 1H22 SING 53 # data_13T # _chem_comp.id 13T _chem_comp.name 13-DEOXYTEDANOLIDE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAD _chem_comp.formula 'C32 H50 O10' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 594.741 _chem_comp.formula_weight ? # _pdbx_chem_comp_descriptor.comp_id 13T _pdbx_chem_comp_descriptor.type SMILES _pdbx_chem_comp_descriptor.descriptor ;C/C=C\[C@H](C)[C@@H]1[C@@](O1)(C)[C@H]([C@H]2COC(=O)[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H](/C(=C/[C@@H](C(=O)CC[C@H](C2=O)C)C)/C)O)C)C)OC)O)O ; _pdbx_chem_comp_descriptor.program OpenEye _pdbx_chem_comp_descriptor.program_version 1.4.0 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_ordinal 13T O1 . O 0 85.393 82.400 61.468 1 N 1 13T O2 . O 0 86.593 80.342 61.217 1 N 2 13T O3 . O 0 88.713 81.606 60.268 1 N 3 13T O4 . O 0 88.177 82.404 63.167 1 N 4 13T O5 . O 0 88.559 85.838 60.609 1 N 5 13T O6 . O 0 90.720 85.758 57.126 1 N 6 13T O7 . O 0 84.196 85.437 56.277 1 N 7 13T O9 . O 0 82.635 82.898 59.706 1 N 8 13T O10 . O 0 80.899 83.723 62.655 1 N 9 13T C1 . C 0 86.492 81.629 61.184 1 N 10 13T C2 . C 0 87.702 82.495 60.768 1 N 11 13T C3 . C 0 88.230 83.248 61.977 1 N 12 13T C4 . C 0 89.626 83.944 61.692 1 N 13 13T C5 . C 0 89.468 84.960 60.571 1 N 14 13T C6 . C 0 90.461 84.925 59.418 1 N 15 13T C7 . C 0 89.775 85.643 58.211 1 N 16 13T C8 . C 0 88.609 84.777 57.694 1 N 17 13T C9 . C 0 87.578 85.340 56.938 1 N 18 13T C10 . C 0 86.440 84.500 56.263 1 N 19 13T C11 . C 0 85.072 84.787 56.915 1 N 20 13T C12 . C 0 84.803 84.368 58.362 1 N 21 13T C13 . C 0 83.954 85.440 59.120 1 N 22 13T C14 . C 0 83.515 85.030 60.561 1 N 23 13T C15 . C 0 83.021 83.570 60.669 1 N 24 13T C16 . C 0 83.091 82.934 62.019 1 N 25 13T C17 . C 0 81.687 82.531 62.524 1 N 26 13T C18 . C 0 81.652 81.883 63.936 1 N 27 13T C19 . C 0 81.817 80.349 64.153 1 N 28 13T C20 . C 0 82.359 79.803 65.480 1 N 29 13T C21 . C 0 83.552 80.675 65.915 1 N 30 13T C22 . C 0 84.798 80.323 66.327 1 N 31 13T C23 . C 0 85.357 78.920 66.491 1 N 32 13T C24 . C 0 90.201 84.696 62.922 1 N 33 13T C25 . C 0 91.769 85.648 59.852 1 N 34 13T C26 . C 0 88.622 83.260 57.978 1 N 35 13T C27 . C 0 86.337 84.733 54.716 1 N 36 13T C28 . C 0 82.450 85.966 61.161 1 N 37 13T C29 . C 0 84.134 81.789 61.936 1 N 38 13T C30 . C 0 81.900 82.920 65.054 1 N 39 13T C31 . C 0 82.760 78.319 65.353 1 N 40 13T C32 . C 0 88.855 81.110 63.047 1 N 41 13T O11 . O 0 80.535 80.985 64.180 1 N 42 13T HO3 . H 0 88.539 81.410 59.355 1 N 43 13T HO6 . H 0 90.252 85.783 56.299 1 N 44 13T HO10 . H 0 80.725 83.889 63.574 0 N 45 13T H2 . H 0 87.414 83.228 60.000 1 N 46 13T H3 . H 0 87.565 84.098 62.192 1 N 47 13T H4 . H 0 90.322 83.135 61.425 1 N 48 13T H6 . H 0 90.733 83.898 59.132 1 N 49 13T H7 . H 0 89.421 86.631 58.541 1 N 50 13T H9 . H 0 87.564 86.413 56.812 1 N 51 13T H10 . H 0 86.714 83.447 56.424 1 N 52 13T 1H12 . H 0 84.252 83.416 58.359 0 N 53 13T 2H12 . H 0 85.769 84.263 58.878 0 N 54 13T 1H13 . H 0 84.563 86.352 59.202 0 N 55 13T 2H13 . H 0 83.030 85.575 58.539 0 N 56 13T H14 . H 0 84.440 85.124 61.148 1 N 57 13T H16 . H 0 83.438 83.636 62.791 1 N 58 13T H17 . H 0 81.320 81.797 61.791 1 N 59 13T H19 . H 0 82.306 79.540 63.591 1 N 60 13T H20 . H 0 81.573 79.849 66.248 1 N 61 13T H21 . H 0 83.368 81.739 65.888 1 N 62 13T H22 . H 0 85.469 81.135 66.566 1 N 63 13T 1H23 . H 0 85.492 78.461 65.501 0 N 64 13T 2H23 . H 0 86.327 78.970 67.007 0 N 65 13T 3H23 . H 0 84.657 78.313 67.084 0 N 66 13T 1H24 . H 0 90.337 83.989 63.754 0 N 67 13T 2H24 . H 0 91.171 85.142 62.658 0 N 68 13T 3H24 . H 0 89.502 85.489 63.226 0 N 69 13T 1H25 . H 0 92.404 85.819 58.970 0 N 70 13T 2H25 . H 0 91.518 86.614 60.315 0 N 71 13T 3H25 . H 0 92.310 85.023 60.578 0 N 72 13T 1H26 . H 0 88.625 82.708 57.026 0 N 73 13T 2H26 . H 0 89.523 83.003 58.554 0 N 74 13T 3H26 . H 0 87.727 82.988 58.556 0 N 75 13T 1H27 . H 0 86.313 85.813 54.508 0 N 76 13T 2H27 . H 0 87.209 84.283 54.219 0 N 77 13T 3H27 . H 0 85.417 84.266 54.336 0 N 78 13T 1H28 . H 0 82.705 86.189 62.208 0 N 79 13T 2H28 . H 0 82.418 86.902 60.584 0 N 80 13T 3H28 . H 0 81.466 85.475 61.120 0 N 81 13T 1H29 . H 0 83.798 81.013 61.232 0 N 82 13T 2H29 . H 0 84.269 81.305 62.914 0 N 83 13T 1H30 . H 0 81.959 82.406 66.025 0 N 84 13T 2H30 . H 0 82.845 83.448 64.861 0 N 85 13T 3H30 . H 0 81.072 83.644 65.072 0 N 86 13T 1H31 . H 0 82.855 78.054 64.290 0 N 87 13T 2H31 . H 0 83.723 78.155 65.859 0 N 88 13T 3H31 . H 0 81.988 77.690 65.819 0 N 89 13T 1H32 . H 0 89.025 80.882 61.984 0 N 90 13T 2H32 . H 0 89.821 81.152 63.572 0 N 91 13T 3H32 . H 0 88.228 80.325 63.495 0 N 92 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_ordinal 13T O1 C1 SING N 1 13T O1 C29 SING N 2 13T O2 C1 DOUB N 3 13T O3 C2 SING N 4 13T O3 HO3 SING N 5 13T O4 C3 SING N 6 13T O4 C32 SING N 7 13T O5 C5 DOUB N 8 13T O6 C7 SING N 9 13T O6 HO6 SING N 10 13T O7 C11 DOUB N 11 13T O9 C15 DOUB N 12 13T O10 C17 SING N 13 13T O10 HO10 SING N 14 13T C1 C2 SING N 15 13T C2 C3 SING N 16 13T C2 H2 SING N 17 13T C3 C4 SING N 18 13T C3 H3 SING N 19 13T C4 C5 SING N 20 13T C4 C24 SING N 21 13T C4 H4 SING N 22 13T C5 C6 SING N 23 13T C6 C7 SING N 24 13T C6 C25 SING N 25 13T C6 H6 SING N 26 13T C7 C8 SING N 27 13T C7 H7 SING N 28 13T C8 C9 DOUB N 29 13T C8 C26 SING N 30 13T C9 C10 SING N 31 13T C9 H9 SING N 32 13T C10 C27 SING N 33 13T C10 C11 SING N 34 13T C10 H10 SING N 35 13T C11 C12 SING N 36 13T C12 C13 SING N 37 13T C12 1H12 SING N 38 13T C12 2H12 SING N 39 13T C13 C14 SING N 40 13T C13 1H13 SING N 41 13T C13 2H13 SING N 42 13T C14 C15 SING N 43 13T C14 C28 SING N 44 13T C14 H14 SING N 45 13T C15 C16 SING N 46 13T C16 C29 SING N 47 13T C16 C17 SING N 48 13T C16 H16 SING N 49 13T C17 C18 SING N 50 13T C17 H17 SING N 51 13T C18 C19 SING N 52 13T C18 O11 SING N 53 13T C18 C30 SING N 54 13T C19 O11 SING N 55 13T C19 C20 SING N 56 13T C19 H19 SING N 57 13T C20 C31 SING N 58 13T C20 C21 SING N 59 13T C20 H20 SING N 60 13T C21 C22 DOUB N 61 13T C21 H21 SING N 62 13T C22 C23 SING N 63 13T C22 H22 SING N 64 13T C23 1H23 SING N 65 13T C23 2H23 SING N 66 13T C23 3H23 SING N 67 13T C24 1H24 SING N 68 13T C24 2H24 SING N 69 13T C24 3H24 SING N 70 13T C25 1H25 SING N 71 13T C25 2H25 SING N 72 13T C25 3H25 SING N 73 13T C26 1H26 SING N 74 13T C26 2H26 SING N 75 13T C26 3H26 SING N 76 13T C27 1H27 SING N 77 13T C27 2H27 SING N 78 13T C27 3H27 SING N 79 13T C28 1H28 SING N 80 13T C28 2H28 SING N 81 13T C28 3H28 SING N 82 13T C29 1H29 SING N 83 13T C29 2H29 SING N 84 13T C30 1H30 SING N 85 13T C30 2H30 SING N 86 13T C30 3H30 SING N 87 13T C31 1H31 SING N 88 13T C31 2H31 SING N 89 13T C31 3H31 SING N 90 13T C32 1H32 SING N 91 13T C32 2H32 SING N 92 13T C32 3H32 SING N 93 # data_140 # _chem_comp.id 140 _chem_comp.name N-PALMITOYLGLYCINE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C18 H35 N1 O3' _chem_comp.pdbx_synonyms N-HEXADECANOYLGLYCINE _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 313.479 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 140 C1 . C 0 ? ? ? 1 1 140 O1 . O 0 ? ? ? 1 2 140 O2 . O 0 ? ? ? 1 3 140 C2 . C 0 ? ? ? 1 4 140 N . N 0 ? ? ? 1 5 140 C3 . C 0 ? ? ? 1 6 140 O3 . O 0 ? ? ? 1 7 140 C4 . C 0 ? ? ? 1 8 140 C5 . C 0 ? ? ? 1 9 140 C6 . C 0 ? ? ? 1 10 140 C7 . C 0 ? ? ? 1 11 140 C8 . C 0 ? ? ? 1 12 140 C9 . C 0 ? ? ? 1 13 140 C10 . C 0 ? ? ? 1 14 140 C11 . C 0 ? ? ? 1 15 140 C12 . C 0 ? ? ? 1 16 140 C13 . C 0 ? ? ? 1 17 140 C14 . C 0 ? ? ? 1 18 140 C15 . C 0 ? ? ? 1 19 140 C16 . C 0 ? ? ? 1 20 140 C17 . C 0 ? ? ? 1 21 140 C18 . C 0 ? ? ? 1 22 140 HO2 . H 0 ? ? ? 1 23 140 1H2 . H 0 ? ? ? 0 24 140 2H2 . H 0 ? ? ? 0 25 140 HN . H 0 ? ? ? 1 26 140 1H4 . H 0 ? ? ? 0 27 140 2H4 . H 0 ? ? ? 0 28 140 1H5 . H 0 ? ? ? 0 29 140 2H5 . H 0 ? ? ? 0 30 140 1H6 . H 0 ? ? ? 0 31 140 2H6 . H 0 ? ? ? 0 32 140 1H7 . H 0 ? ? ? 0 33 140 2H7 . H 0 ? ? ? 0 34 140 1H8 . H 0 ? ? ? 0 35 140 2H8 . H 0 ? ? ? 0 36 140 1H9 . H 0 ? ? ? 0 37 140 2H9 . H 0 ? ? ? 0 38 140 1H10 . H 0 ? ? ? 0 39 140 2H10 . H 0 ? ? ? 0 40 140 1H11 . H 0 ? ? ? 0 41 140 2H11 . H 0 ? ? ? 0 42 140 1H12 . H 0 ? ? ? 0 43 140 2H12 . H 0 ? ? ? 0 44 140 1H13 . H 0 ? ? ? 0 45 140 2H13 . H 0 ? ? ? 0 46 140 1H14 . H 0 ? ? ? 0 47 140 2H14 . H 0 ? ? ? 0 48 140 1H15 . H 0 ? ? ? 0 49 140 2H15 . H 0 ? ? ? 0 50 140 1H16 . H 0 ? ? ? 0 51 140 2H16 . H 0 ? ? ? 0 52 140 1H17 . H 0 ? ? ? 0 53 140 2H17 . H 0 ? ? ? 0 54 140 1H18 . H 0 ? ? ? 0 55 140 2H18 . H 0 ? ? ? 0 56 140 3H18 . H 0 ? ? ? 0 57 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 140 C1 O1 DOUB 1 140 C1 O2 SING 2 140 C1 C2 SING 3 140 O2 HO2 SING 4 140 C2 N SING 5 140 C2 1H2 SING 6 140 C2 2H2 SING 7 140 N C3 SING 8 140 N HN SING 9 140 C3 O3 DOUB 10 140 C3 C4 SING 11 140 C4 C5 SING 12 140 C4 1H4 SING 13 140 C4 2H4 SING 14 140 C5 C6 SING 15 140 C5 1H5 SING 16 140 C5 2H5 SING 17 140 C6 C7 SING 18 140 C6 1H6 SING 19 140 C6 2H6 SING 20 140 C7 C8 SING 21 140 C7 1H7 SING 22 140 C7 2H7 SING 23 140 C8 C9 SING 24 140 C8 1H8 SING 25 140 C8 2H8 SING 26 140 C9 C10 SING 27 140 C9 1H9 SING 28 140 C9 2H9 SING 29 140 C10 C11 SING 30 140 C10 1H10 SING 31 140 C10 2H10 SING 32 140 C11 C12 SING 33 140 C11 1H11 SING 34 140 C11 2H11 SING 35 140 C12 C13 SING 36 140 C12 1H12 SING 37 140 C12 2H12 SING 38 140 C13 C14 SING 39 140 C13 1H13 SING 40 140 C13 2H13 SING 41 140 C14 C15 SING 42 140 C14 1H14 SING 43 140 C14 2H14 SING 44 140 C15 C16 SING 45 140 C15 1H15 SING 46 140 C15 2H15 SING 47 140 C16 C17 SING 48 140 C16 1H16 SING 49 140 C16 2H16 SING 50 140 C17 C18 SING 51 140 C17 1H17 SING 52 140 C17 2H17 SING 53 140 C18 1H18 SING 54 140 C18 2H18 SING 55 140 C18 3H18 SING 56 # data_141 # _chem_comp.id 141 _chem_comp.name PYRAZOLO[3,4-D]PYRIMIDINE-4,6-DIONE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C5 H2 N4 O2' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 150.096 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 141 O6 . O 0 ? ? ? 1 1 141 C6 . C 0 ? ? ? 1 2 141 C5 . C 0 ? ? ? 1 3 141 C7 . C 0 ? ? ? 1 4 141 N8 . N 0 ? ? ? 1 5 141 N9 . N 0 ? ? ? 1 6 141 C4 . C 0 ? ? ? 1 7 141 N3 . N 0 ? ? ? 1 8 141 O2 . O 0 ? ? ? 1 9 141 C2 . C 0 ? ? ? 1 10 141 N1 . N 0 ? ? ? 1 11 141 H7 . H 0 ? ? ? 1 12 141 H1 . H 0 ? ? ? 1 13 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 141 O6 C6 DOUB 1 141 C6 C5 SING 2 141 C6 N1 SING 3 141 C5 C7 DOUB 4 141 C5 C4 SING 5 141 C7 N8 SING 6 141 C7 H7 SING 7 141 N8 N9 DOUB 8 141 N9 C4 SING 9 141 C4 N3 DOUB 10 141 N3 C2 SING 11 141 O2 C2 DOUB 12 141 C2 N1 SING 13 141 N1 H1 SING 14 # data_142 # _chem_comp.id 142 _chem_comp.name CARBIDOPA _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C10 H14 N2 O4' _chem_comp.pdbx_synonyms 'KINSON, 3-(3,4-DIHYDROXY-PHENYL)-2-HYDRAZINO-2-METHYL-PROPIONIC ACID' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 226.232 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 142 NN . N 0 ? ? ? 1 1 142 N . N 0 ? ? ? 1 2 142 CA . C 0 ? ? ? 1 3 142 CB . C 0 ? ? ? 1 4 142 CB1 . C 0 ? ? ? 1 5 142 CG . C 0 ? ? ? 1 6 142 CD1 . C 0 ? ? ? 1 7 142 CE1 . C 0 ? ? ? 1 8 142 CD2 . C 0 ? ? ? 1 9 142 CE2 . C 0 ? ? ? 1 10 142 CZ . C 0 ? ? ? 1 11 142 OH . O 0 ? ? ? 1 12 142 OE1 . O 0 ? ? ? 1 13 142 C . C 0 ? ? ? 1 14 142 O . O 0 ? ? ? 1 15 142 OXT . O 0 ? ? ? 1 16 142 HOX . H 0 ? ? ? 1 17 142 1HN . H 0 ? ? ? 0 18 142 2HN . H 0 ? ? ? 0 19 142 HNN . H 0 ? ? ? 1 20 142 1HB1 . H 0 ? ? ? 0 21 142 2HB1 . H 0 ? ? ? 0 22 142 3HB1 . H 0 ? ? ? 0 23 142 1HB . H 0 ? ? ? 0 24 142 2HB . H 0 ? ? ? 0 25 142 HD1 . H 0 ? ? ? 1 26 142 HD2 . H 0 ? ? ? 1 27 142 HE2 . H 0 ? ? ? 1 28 142 HE1 . H 0 ? ? ? 1 29 142 HH . H 0 ? ? ? 1 30 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 142 NN N SING 1 142 NN CA SING 2 142 NN HNN SING 3 142 N 1HN SING 4 142 N 2HN SING 5 142 CA CB SING 6 142 CA CB1 SING 7 142 CA C SING 8 142 CB CG SING 9 142 CB 1HB SING 10 142 CB 2HB SING 11 142 CB1 1HB1 SING 12 142 CB1 2HB1 SING 13 142 CB1 3HB1 SING 14 142 CG CD1 DOUB 15 142 CG CD2 SING 16 142 CD1 CE1 SING 17 142 CD1 HD1 SING 18 142 CE1 CZ DOUB 19 142 CE1 OE1 SING 20 142 CD2 CE2 DOUB 21 142 CD2 HD2 SING 22 142 CE2 CZ SING 23 142 CE2 HE2 SING 24 142 CZ OH SING 25 142 OH HH SING 26 142 OE1 HE1 SING 27 142 C O DOUB 28 142 C OXT SING 29 142 OXT HOX SING 30 # data_143 # _chem_comp.id 143 _chem_comp.name S-2,3-DIHYDRO-5-GLYCIN-2-YL-ISOXAZOL-3-YL-CYSTEINE _chem_comp.type 'L-peptide linking' _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C8 H13 N3 O5 S1' _chem_comp.pdbx_synonyms ;2-AMINO-3-[5-(AMINO-CARBOXY-METHYL)-2,3-DIHYDRO-ISOXAZOL-3-YLSULFANYL]-PROPIONIC ACID ; _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 263.268 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 143 N . N 0 ? ? ? 1 1 143 CA . C 0 ? ? ? 1 2 143 CB . C 0 ? ? ? 1 3 143 SG . S 0 ? ? ? 1 4 143 C . C 0 ? ? ? 1 5 143 O . O 0 ? ? ? 1 6 143 CI . C 0 ? ? ? 1 7 143 NI . N 0 ? ? ? 1 8 143 CJ . C 0 ? ? ? 1 9 143 OJ1 . O 0 ? ? ? 1 10 143 OJ2 . O 0 ? ? ? 1 11 143 CF . C 0 ? ? ? 1 12 143 OF . O 0 ? ? ? 1 13 143 NX . N 0 ? ? ? 1 14 143 CD . C 0 ? ? ? 1 15 143 CE . C 0 ? ? ? 1 16 143 OXT . O 0 ? ? ? 1 17 143 H . H 0 ? ? ? 1 18 143 HN2 . H 0 ? ? ? 1 19 143 HA . H 0 ? ? ? 1 20 143 HXT . H 0 ? ? ? 1 21 143 1HB . H 0 ? ? ? 0 22 143 2HB . H 0 ? ? ? 0 23 143 HD . H 0 ? ? ? 1 24 143 HE . H 0 ? ? ? 1 25 143 HX . H 0 ? ? ? 1 26 143 HI . H 0 ? ? ? 1 27 143 1HI . H 0 ? ? ? 0 28 143 2HI . H 0 ? ? ? 0 29 143 HJ1 . H 0 ? ? ? 1 30 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 143 N CA SING 1 143 N H SING 2 143 N HN2 SING 3 143 CA CB SING 4 143 CA C SING 5 143 CA HA SING 6 143 CB SG SING 7 143 CB 1HB SING 8 143 CB 2HB SING 9 143 SG CD SING 10 143 C O DOUB 11 143 C OXT SING 12 143 CI NI SING 13 143 CI CJ SING 14 143 CI CF SING 15 143 CI HI SING 16 143 NI 1HI SING 17 143 NI 2HI SING 18 143 CJ OJ1 SING 19 143 CJ OJ2 DOUB 20 143 OJ1 HJ1 SING 21 143 CF OF SING 22 143 CF CE DOUB 23 143 OF NX SING 24 143 NX CD SING 25 143 NX HX SING 26 143 CD CE SING 27 143 CD HD SING 28 143 CE HE SING 29 143 OXT HXT SING 30 # data_144 # _chem_comp.id 144 _chem_comp.name TRIS-HYDROXYMETHYL-METHYL-AMMONIUM _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C4 H12 N1 O3' _chem_comp.pdbx_formal_charge 1+ _chem_comp.pdbx_release_status REL _chem_comp.mon_nstd_flag n _chem_comp.formula_weight 122.144 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 144 C1 . C 0 ? ? ? 1 1 144 N . N 1 ? ? ? 1 2 144 C2 . C 0 ? ? ? 1 3 144 O2 . O 0 ? ? ? 1 4 144 C3 . C 0 ? ? ? 1 5 144 O3 . O 0 ? ? ? 1 6 144 C4 . C 0 ? ? ? 1 7 144 O4 . O 0 ? ? ? 1 8 144 1H1 . H 0 ? ? ? 0 9 144 2H1 . H 0 ? ? ? 0 10 144 3H1 . H 0 ? ? ? 0 11 144 1H2 . H 0 ? ? ? 0 12 144 2H2 . H 0 ? ? ? 0 13 144 1H3 . H 0 ? ? ? 0 14 144 2H3 . H 0 ? ? ? 0 15 144 1H4 . H 0 ? ? ? 0 16 144 2H4 . H 0 ? ? ? 0 17 144 HO2 . H 0 ? ? ? 1 18 144 HO3 . H 0 ? ? ? 1 19 144 HO4 . H 0 ? ? ? 1 20 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 144 C1 N SING 1 144 C1 1H1 SING 2 144 C1 2H1 SING 3 144 C1 3H1 SING 4 144 N C2 SING 5 144 N C3 SING 6 144 N C4 SING 7 144 C2 O2 SING 8 144 C2 1H2 SING 9 144 C2 2H2 SING 10 144 O2 HO2 SING 11 144 C3 O3 SING 12 144 C3 1H3 SING 13 144 C3 2H3 SING 14 144 O3 HO3 SING 15 144 C4 O4 SING 16 144 C4 1H4 SING 17 144 C4 2H4 SING 18 144 O4 HO4 SING 19 # data_145 # _chem_comp.id 145 _chem_comp.name 1-O-[O-NITROPHENYL]-BETA-D-GALACTOPYRANOSE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C12 H15 N1 O8' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 301.252 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 145 C1 . C 0 ? ? ? 1 1 145 C2 . C 0 ? ? ? 1 2 145 O2 . O 0 ? ? ? 1 3 145 C3 . C 0 ? ? ? 1 4 145 O3 . O 0 ? ? ? 1 5 145 C4 . C 0 ? ? ? 1 6 145 O4 . O 0 ? ? ? 1 7 145 C5 . C 0 ? ? ? 1 8 145 C6 . C 0 ? ? ? 1 9 145 O6 . O 0 ? ? ? 1 10 145 O5 . O 0 ? ? ? 1 11 145 'O1'' . O 0 ? ? ? 1 12 145 'C1'' . C 0 ? ? ? 1 13 145 'C2'' . C 0 ? ? ? 1 14 145 'C3'' . C 0 ? ? ? 1 15 145 'C4'' . C 0 ? ? ? 1 16 145 'C5'' . C 0 ? ? ? 1 17 145 'C6'' . C 0 ? ? ? 1 18 145 'N1'' . N 1 ? ? ? 1 19 145 'O2'' . O -1 ? ? ? 1 20 145 'O3'' . O 0 ? ? ? 1 21 145 H1 . H 0 ? ? ? 1 22 145 H2 . H 0 ? ? ? 1 23 145 HO2 . H 0 ? ? ? 1 24 145 H3 . H 0 ? ? ? 1 25 145 HO3 . H 0 ? ? ? 1 26 145 H4 . H 0 ? ? ? 1 27 145 HO4 . H 0 ? ? ? 1 28 145 H5 . H 0 ? ? ? 1 29 145 1H6 . H 0 ? ? ? 0 30 145 2H6 . H 0 ? ? ? 0 31 145 HO6 . H 0 ? ? ? 1 32 145 'H3'' . H 0 ? ? ? 1 33 145 'H4'' . H 0 ? ? ? 1 34 145 'H5'' . H 0 ? ? ? 1 35 145 'H6'' . H 0 ? ? ? 1 36 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 145 C1 C2 SING 1 145 C1 O5 SING 2 145 C1 'O1'' SING 3 145 C1 H1 SING 4 145 C2 O2 SING 5 145 C2 C3 SING 6 145 C2 H2 SING 7 145 O2 HO2 SING 8 145 C3 O3 SING 9 145 C3 C4 SING 10 145 C3 H3 SING 11 145 O3 HO3 SING 12 145 C4 O4 SING 13 145 C4 C5 SING 14 145 C4 H4 SING 15 145 O4 HO4 SING 16 145 C5 C6 SING 17 145 C5 O5 SING 18 145 C5 H5 SING 19 145 C6 O6 SING 20 145 C6 1H6 SING 21 145 C6 2H6 SING 22 145 O6 HO6 SING 23 145 'O1'' 'C1'' SING 24 145 'C1'' 'C2'' AROM 25 145 'C1'' 'C6'' AROM 26 145 'C2'' 'C3'' AROM 27 145 'C2'' 'N1'' SING 28 145 'C3'' 'C4'' AROM 29 145 'C3'' 'H3'' SING 30 145 'C4'' 'C5'' AROM 31 145 'C4'' 'H4'' SING 32 145 'C5'' 'C6'' AROM 33 145 'C5'' 'H5'' SING 34 145 'C6'' 'H6'' SING 35 145 'N1'' 'O2'' SING 36 145 'N1'' 'O3'' DOUB 37 # data_146 # _chem_comp.id 146 _chem_comp.name ;[4R-(4ALPHA,5ALPHA,6ALPHA,7ALPHA)]-3,3'-{{TETRAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-1H-BENZIMIDAZOL-2-YLBENZAMIDE] ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C49 H44 N8 O5' _chem_comp.pdbx_synonyms SD146 _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 824.937 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 146 C1 . C 0 ? ? ? 1 1 146 C2 . C 0 ? ? ? 1 2 146 C3 . C 0 ? ? ? 1 3 146 C4 . C 0 ? ? ? 1 4 146 C5 . C 0 ? ? ? 1 5 146 C6 . C 0 ? ? ? 1 6 146 C7 . C 0 ? ? ? 1 7 146 C20 . C 0 ? ? ? 1 8 146 C21 . C 0 ? ? ? 1 9 146 C22 . C 0 ? ? ? 1 10 146 C23 . C 0 ? ? ? 1 11 146 C24 . C 0 ? ? ? 1 12 146 C25 . C 0 ? ? ? 1 13 146 C26 . C 0 ? ? ? 1 14 146 C27 . C 0 ? ? ? 1 15 146 C9 . C 0 ? ? ? 1 16 146 C11 . C 0 ? ? ? 1 17 146 C13 . C 0 ? ? ? 1 18 146 C14 . C 0 ? ? ? 1 19 146 C28 . C 0 ? ? ? 1 20 146 C29 . C 0 ? ? ? 1 21 146 C31 . C 0 ? ? ? 1 22 146 C32 . C 0 ? ? ? 1 23 146 C33 . C 0 ? ? ? 1 24 146 C34 . C 0 ? ? ? 1 25 146 C35 . C 0 ? ? ? 1 26 146 C36 . C 0 ? ? ? 1 27 146 C37 . C 0 ? ? ? 1 28 146 C61 . C 0 ? ? ? 1 29 146 C62 . C 0 ? ? ? 1 30 146 C63 . C 0 ? ? ? 1 31 146 C64 . C 0 ? ? ? 1 32 146 C65 . C 0 ? ? ? 1 33 146 C66 . C 0 ? ? ? 1 34 146 C67 . C 0 ? ? ? 1 35 146 C70 . C 0 ? ? ? 1 36 146 C71 . C 0 ? ? ? 1 37 146 C72 . C 0 ? ? ? 1 38 146 C73 . C 0 ? ? ? 1 39 146 C74 . C 0 ? ? ? 1 40 146 C75 . C 0 ? ? ? 1 41 146 C76 . C 0 ? ? ? 1 42 146 C77 . C 0 ? ? ? 1 43 146 C15 . C 0 ? ? ? 1 44 146 C8 . C 0 ? ? ? 1 45 146 C10 . C 0 ? ? ? 1 46 146 C12 . C 0 ? ? ? 1 47 146 C78 . C 0 ? ? ? 1 48 146 C79 . C 0 ? ? ? 1 49 146 N2 . N 0 ? ? ? 1 50 146 N7 . N 0 ? ? ? 1 51 146 N26 . N 0 ? ? ? 1 52 146 N3 . N 0 ? ? ? 1 53 146 N27 . N 0 ? ? ? 1 54 146 N76 . N 0 ? ? ? 1 55 146 N1 . N 0 ? ? ? 1 56 146 N77 . N 0 ? ? ? 1 57 146 O1 . O 0 ? ? ? 1 58 146 O4 . O 0 ? ? ? 1 59 146 O5 . O 0 ? ? ? 1 60 146 O26 . O 0 ? ? ? 1 61 146 O76 . O 0 ? ? ? 1 62 146 1H2 . H 0 ? ? ? 0 63 146 2H2 . H 0 ? ? ? 0 64 146 H3 . H 0 ? ? ? 1 65 146 H4 . H 0 ? ? ? 1 66 146 H5 . H 0 ? ? ? 1 67 146 H6 . H 0 ? ? ? 1 68 146 1H7 . H 0 ? ? ? 0 69 146 2H7 . H 0 ? ? ? 0 70 146 H21 . H 0 ? ? ? 1 71 146 H23 . H 0 ? ? ? 1 72 146 H24 . H 0 ? ? ? 1 73 146 H25 . H 0 ? ? ? 1 74 146 H9 . H 0 ? ? ? 1 75 146 H11 . H 0 ? ? ? 1 76 146 H13 . H 0 ? ? ? 1 77 146 H14 . H 0 ? ? ? 1 78 146 1H31 . H 0 ? ? ? 0 79 146 2H31 . H 0 ? ? ? 0 80 146 H33 . H 0 ? ? ? 1 81 146 H34 . H 0 ? ? ? 1 82 146 H35 . H 0 ? ? ? 1 83 146 H36 . H 0 ? ? ? 1 84 146 H37 . H 0 ? ? ? 1 85 146 1H61 . H 0 ? ? ? 0 86 146 2H61 . H 0 ? ? ? 0 87 146 H63 . H 0 ? ? ? 1 88 146 H64 . H 0 ? ? ? 1 89 146 H65 . H 0 ? ? ? 1 90 146 H66 . H 0 ? ? ? 1 91 146 H67 . H 0 ? ? ? 1 92 146 H71 . H 0 ? ? ? 1 93 146 H73 . H 0 ? ? ? 1 94 146 H74 . H 0 ? ? ? 1 95 146 H75 . H 0 ? ? ? 1 96 146 H15 . H 0 ? ? ? 1 97 146 H8 . H 0 ? ? ? 1 98 146 H10 . H 0 ? ? ? 1 99 146 H12 . H 0 ? ? ? 1 100 146 HN6 . H 0 ? ? ? 1 101 146 HN3 . H 0 ? ? ? 1 102 146 HN7 . H 0 ? ? ? 1 103 146 7HN7 . H 0 ? ? ? 0 104 146 HO4 . H 0 ? ? ? 1 105 146 HO5 . H 0 ? ? ? 1 106 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 146 C1 N2 SING 1 146 C1 N7 SING 2 146 C1 O1 DOUB 3 146 C2 N2 SING 4 146 C2 C20 SING 5 146 C2 1H2 SING 6 146 C2 2H2 SING 7 146 C3 N2 SING 8 146 C3 C4 SING 9 146 C3 C31 SING 10 146 C3 H3 SING 11 146 C4 C5 SING 12 146 C4 O4 SING 13 146 C4 H4 SING 14 146 C5 C6 SING 15 146 C5 O5 SING 16 146 C5 H5 SING 17 146 C6 N7 SING 18 146 C6 C61 SING 19 146 C6 H6 SING 20 146 C7 N7 SING 21 146 C7 C70 SING 22 146 C7 1H7 SING 23 146 C7 2H7 SING 24 146 C20 C21 DOUB 25 146 C20 C25 SING 26 146 C21 C22 SING 27 146 C21 H21 SING 28 146 C22 C23 DOUB 29 146 C22 C26 SING 30 146 C23 C24 SING 31 146 C23 H23 SING 32 146 C24 C25 DOUB 33 146 C24 H24 SING 34 146 C25 H25 SING 35 146 C26 N26 SING 36 146 C26 O26 DOUB 37 146 C27 N26 SING 38 146 C27 N27 DOUB 39 146 C27 N3 SING 40 146 C9 C29 DOUB 41 146 C9 C11 SING 42 146 C9 H9 SING 43 146 C11 C13 DOUB 44 146 C11 H11 SING 45 146 C13 C14 SING 46 146 C13 H13 SING 47 146 C14 C28 DOUB 48 146 C14 H14 SING 49 146 C28 N27 SING 50 146 C28 C29 SING 51 146 C29 N3 SING 52 146 C31 C32 SING 53 146 C31 1H31 SING 54 146 C31 2H31 SING 55 146 C32 C33 DOUB 56 146 C32 C37 SING 57 146 C33 C34 SING 58 146 C33 H33 SING 59 146 C34 C35 DOUB 60 146 C34 H34 SING 61 146 C35 C36 SING 62 146 C35 H35 SING 63 146 C36 C37 DOUB 64 146 C36 H36 SING 65 146 C37 H37 SING 66 146 C61 C62 SING 67 146 C61 1H61 SING 68 146 C61 2H61 SING 69 146 C62 C63 DOUB 70 146 C62 C67 SING 71 146 C63 C64 SING 72 146 C63 H63 SING 73 146 C64 C65 DOUB 74 146 C64 H64 SING 75 146 C65 C66 SING 76 146 C65 H65 SING 77 146 C66 C67 DOUB 78 146 C66 H66 SING 79 146 C67 H67 SING 80 146 C70 C71 DOUB 81 146 C70 C75 SING 82 146 C71 C72 SING 83 146 C71 H71 SING 84 146 C72 C73 DOUB 85 146 C72 C76 SING 86 146 C73 C74 SING 87 146 C73 H73 SING 88 146 C74 C75 DOUB 89 146 C74 H74 SING 90 146 C75 H75 SING 91 146 C76 N76 SING 92 146 C76 O76 DOUB 93 146 C77 N76 SING 94 146 C77 N1 DOUB 95 146 C77 N77 SING 96 146 C15 C8 DOUB 97 146 C15 C79 SING 98 146 C15 H15 SING 99 146 C8 C10 SING 100 146 C8 H8 SING 101 146 C10 C12 DOUB 102 146 C10 H10 SING 103 146 C12 C78 SING 104 146 C12 H12 SING 105 146 C78 N77 SING 106 146 C78 C79 DOUB 107 146 C79 N1 SING 108 146 N26 HN6 SING 109 146 N3 HN3 SING 110 146 N76 HN7 SING 111 146 N77 7HN7 SING 112 146 O4 HO4 SING 113 146 O5 HO5 SING 114 # data_147 # _chem_comp.id 147 _chem_comp.name 1-O-[P-NITROPHENYL]-BETA-D-GALACTOPYRANOSE _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula 'C12 H15 N1 O8' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 301.252 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 147 C1 . C 0 ? ? ? 1 1 147 C2 . C 0 ? ? ? 1 2 147 O2 . O 0 ? ? ? 1 3 147 C3 . C 0 ? ? ? 1 4 147 O3 . O 0 ? ? ? 1 5 147 C4 . C 0 ? ? ? 1 6 147 O4 . O 0 ? ? ? 1 7 147 C5 . C 0 ? ? ? 1 8 147 C6 . C 0 ? ? ? 1 9 147 O6 . O 0 ? ? ? 1 10 147 O5 . O 0 ? ? ? 1 11 147 'O1'' . O 0 ? ? ? 1 12 147 'C1'' . C 0 ? ? ? 1 13 147 'C2'' . C 0 ? ? ? 1 14 147 'C3'' . C 0 ? ? ? 1 15 147 'C4'' . C 0 ? ? ? 1 16 147 'C5'' . C 0 ? ? ? 1 17 147 'C6'' . C 0 ? ? ? 1 18 147 'N1'' . N 1 ? ? ? 1 19 147 'O2'' . O -1 ? ? ? 1 20 147 'O3'' . O 0 ? ? ? 1 21 147 H1 . H 0 ? ? ? 1 22 147 H2 . H 0 ? ? ? 1 23 147 HO2 . H 0 ? ? ? 1 24 147 H3 . H 0 ? ? ? 1 25 147 HO3 . H 0 ? ? ? 1 26 147 H4 . H 0 ? ? ? 1 27 147 HO4 . H 0 ? ? ? 1 28 147 H5 . H 0 ? ? ? 1 29 147 1H6 . H 0 ? ? ? 0 30 147 2H6 . H 0 ? ? ? 0 31 147 HO6 . H 0 ? ? ? 1 32 147 'H3'' . H 0 ? ? ? 1 33 147 'H2'' . H 0 ? ? ? 1 34 147 'H5'' . H 0 ? ? ? 1 35 147 'H6'' . H 0 ? ? ? 1 36 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 147 C1 C2 SING 1 147 C1 O5 SING 2 147 C1 'O1'' SING 3 147 C1 H1 SING 4 147 C2 O2 SING 5 147 C2 C3 SING 6 147 C2 H2 SING 7 147 O2 HO2 SING 8 147 C3 O3 SING 9 147 C3 C4 SING 10 147 C3 H3 SING 11 147 O3 HO3 SING 12 147 C4 O4 SING 13 147 C4 C5 SING 14 147 C4 H4 SING 15 147 O4 HO4 SING 16 147 C5 C6 SING 17 147 C5 O5 SING 18 147 C5 H5 SING 19 147 C6 O6 SING 20 147 C6 1H6 SING 21 147 C6 2H6 SING 22 147 O6 HO6 SING 23 147 'O1'' 'C1'' SING 24 147 'C1'' 'C2'' AROM 25 147 'C1'' 'C6'' AROM 26 147 'C2'' 'C3'' AROM 27 147 'C2'' 'H2'' SING 28 147 'C3'' 'C4'' AROM 29 147 'C3'' 'H3'' SING 30 147 'C4'' 'N1'' SING 31 147 'C4'' 'C5'' AROM 32 147 'C5'' 'C6'' AROM 33 147 'C5'' 'H5'' SING 34 147 'C6'' 'H6'' SING 35 147 'N1'' 'O2'' SING 36 147 'N1'' 'O3'' DOUB 37 # data_148 # _chem_comp.id 148 _chem_comp.name 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C8 H19 N1 O5' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 209.242 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 148 O1 . O 0 ? ? ? 1 1 148 O2 . O 0 ? ? ? 1 2 148 O3 . O 0 ? ? ? 1 3 148 O4 . O 0 ? ? ? 1 4 148 O5 . O 0 ? ? ? 1 5 148 N1 . N 0 ? ? ? 1 6 148 C1 . C 0 ? ? ? 1 7 148 C2 . C 0 ? ? ? 1 8 148 C3 . C 0 ? ? ? 1 9 148 C4 . C 0 ? ? ? 1 10 148 C5 . C 0 ? ? ? 1 11 148 C6 . C 0 ? ? ? 1 12 148 C7 . C 0 ? ? ? 1 13 148 C8 . C 0 ? ? ? 1 14 148 HO1 . H 0 ? ? ? 1 15 148 HO2 . H 0 ? ? ? 1 16 148 HO3 . H 0 ? ? ? 1 17 148 HO4 . H 0 ? ? ? 1 18 148 HO5 . H 0 ? ? ? 1 19 148 1H2 . H 0 ? ? ? 0 20 148 2H2 . H 0 ? ? ? 0 21 148 1H3 . H 0 ? ? ? 0 22 148 2H3 . H 0 ? ? ? 0 23 148 1H4 . H 0 ? ? ? 0 24 148 2H4 . H 0 ? ? ? 0 25 148 1H5 . H 0 ? ? ? 0 26 148 2H5 . H 0 ? ? ? 0 27 148 1H6 . H 0 ? ? ? 0 28 148 2H6 . H 0 ? ? ? 0 29 148 1H7 . H 0 ? ? ? 0 30 148 2H7 . H 0 ? ? ? 0 31 148 1H8 . H 0 ? ? ? 0 32 148 2H8 . H 0 ? ? ? 0 33 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 148 O1 C2 SING 1 148 O1 HO1 SING 2 148 O2 C3 SING 3 148 O2 HO2 SING 4 148 O3 C4 SING 5 148 O3 HO3 SING 6 148 O4 C6 SING 7 148 O4 HO4 SING 8 148 O5 C8 SING 9 148 O5 HO5 SING 10 148 N1 C1 SING 11 148 N1 C5 SING 12 148 N1 C7 SING 13 148 C1 C2 SING 14 148 C1 C3 SING 15 148 C1 C4 SING 16 148 C2 1H2 SING 17 148 C2 2H2 SING 18 148 C3 1H3 SING 19 148 C3 2H3 SING 20 148 C4 1H4 SING 21 148 C4 2H4 SING 22 148 C5 C6 SING 23 148 C5 1H5 SING 24 148 C5 2H5 SING 25 148 C6 1H6 SING 26 148 C6 2H6 SING 27 148 C7 C8 SING 28 148 C7 1H7 SING 29 148 C7 2H7 SING 30 148 C8 1H8 SING 31 148 C8 2H8 SING 32 # data_149 # _chem_comp.id 149 _chem_comp.name D-GALCTOPYRANOSYL-1-ON _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula 'C6 H10 O6' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 178.141 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 149 C1 . C 0 ? ? ? 1 1 149 C2 . C 0 ? ? ? 1 2 149 C3 . C 0 ? ? ? 1 3 149 C4 . C 0 ? ? ? 1 4 149 C5 . C 0 ? ? ? 1 5 149 C6 . C 0 ? ? ? 1 6 149 O1 . O 0 ? ? ? 1 7 149 O2 . O 0 ? ? ? 1 8 149 O3 . O 0 ? ? ? 1 9 149 O4 . O 0 ? ? ? 1 10 149 O5 . O 0 ? ? ? 1 11 149 O6 . O 0 ? ? ? 1 12 149 H2 . H 0 ? ? ? 1 13 149 H3 . H 0 ? ? ? 1 14 149 H4 . H 0 ? ? ? 1 15 149 H5 . H 0 ? ? ? 1 16 149 1H6 . H 0 ? ? ? 0 17 149 2H6 . H 0 ? ? ? 0 18 149 HO2 . H 0 ? ? ? 1 19 149 HO3 . H 0 ? ? ? 1 20 149 HO4 . H 0 ? ? ? 1 21 149 HO6 . H 0 ? ? ? 1 22 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 149 C1 C2 SING 1 149 C1 O1 DOUB 2 149 C1 O5 SING 3 149 C2 C3 SING 4 149 C2 O2 SING 5 149 C2 H2 SING 6 149 C3 C4 SING 7 149 C3 O3 SING 8 149 C3 H3 SING 9 149 C4 C5 SING 10 149 C4 O4 SING 11 149 C4 H4 SING 12 149 C5 C6 SING 13 149 C5 O5 SING 14 149 C5 H5 SING 15 149 C6 O6 SING 16 149 C6 1H6 SING 17 149 C6 2H6 SING 18 149 O2 HO2 SING 19 149 O3 HO3 SING 20 149 O4 HO4 SING 21 149 O6 HO6 SING 22 # data_14A # _chem_comp.id 14A _chem_comp.name N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C19 H27 N4 O3 CL1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 394.900 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 14A N1 . N 0 10.221 -12.942 24.494 1 1 14A C2 . C 0 11.038 -11.963 24.139 1 2 14A N3 . N 0 10.899 -10.742 24.642 1 3 14A N4 . N 0 11.950 -12.180 23.223 1 4 14A O5 . O 0 12.932 -11.315 22.941 1 5 14A C6 . C 0 12.875 -10.733 21.619 1 6 14A C7 . C 0 13.439 -11.716 20.568 1 7 14A C8 . C 0 14.937 -11.908 20.676 1 8 14A O9 . O 0 15.153 -12.945 21.627 1 9 14A C10 . C 0 16.431 -13.482 21.642 1 10 14A C11 . C 0 17.466 -12.973 20.841 1 11 14A C12 . C 0 18.750 -13.569 20.911 1 12 14A C13 . C 0 18.968 -14.625 21.740 1 13 14A C14 . C 0 17.968 -15.109 22.525 1 14 14A C15 . C 0 16.701 -14.566 22.486 1 15 14A CL16 . CL 0 20.038 -12.982 19.978 0 16 14A C17 . C 0 18.257 -16.270 23.398 1 17 14A O18 . O 0 17.459 -17.203 23.297 1 18 14A N19 . N 0 19.256 -16.348 24.308 1 19 14A C20 . C 0 19.299 -17.503 25.269 1 20 14A C21 . C 0 18.034 -17.851 26.068 1 21 14A C22 . C 0 18.023 -18.320 27.302 1 22 14A C23 . C 0 19.783 -15.007 24.668 1 23 14A C24 . C 0 21.305 -15.149 24.549 1 24 14A C25 . C 0 21.979 -14.542 25.718 1 25 14A C26 . C 0 20.915 -14.431 26.797 1 26 14A C27 . C 0 19.623 -14.914 26.187 1 27 14A HN1 . H 0 ? ? ? 1 28 14A 1HN3 . H 0 ? ? ? 0 29 14A 2HN3 . H 0 ? ? ? 0 30 14A HN4 . H 0 ? ? ? 1 31 14A 1H6 . H 0 ? ? ? 0 32 14A 2H6 . H 0 ? ? ? 0 33 14A 1H7 . H 0 ? ? ? 0 34 14A 2H7 . H 0 ? ? ? 0 35 14A 1H8 . H 0 ? ? ? 0 36 14A 2H8 . H 0 ? ? ? 0 37 14A H11 . H 0 ? ? ? 1 38 14A H13 . H 0 ? ? ? 1 39 14A H15 . H 0 ? ? ? 1 40 14A 1H20 . H 0 ? ? ? 0 41 14A 2H20 . H 0 ? ? ? 0 42 14A H21 . H 0 ? ? ? 1 43 14A 1H22 . H 0 ? ? ? 0 44 14A 2H22 . H 0 ? ? ? 0 45 14A H23 . H 0 ? ? ? 1 46 14A 1H27 . H 0 ? ? ? 0 47 14A 2H27 . H 0 ? ? ? 0 48 14A 1H26 . H 0 ? ? ? 0 49 14A 2H26 . H 0 ? ? ? 0 50 14A 1H25 . H 0 ? ? ? 0 51 14A 2H25 . H 0 ? ? ? 0 52 14A 1H24 . H 0 ? ? ? 0 53 14A 2H24 . H 0 ? ? ? 0 54 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 14A N1 HN1 SING 1 14A N1 C2 DOUB 2 14A C2 N3 SING 3 14A C2 N4 SING 4 14A N3 1HN3 SING 5 14A N3 2HN3 SING 6 14A N4 HN4 SING 7 14A N4 O5 SING 8 14A O5 C6 SING 9 14A C6 1H6 SING 10 14A C6 2H6 SING 11 14A C6 C7 SING 12 14A C7 1H7 SING 13 14A C7 2H7 SING 14 14A C7 C8 SING 15 14A C8 1H8 SING 16 14A C8 2H8 SING 17 14A C8 O9 SING 18 14A O9 C10 SING 19 14A C10 C11 AROM 20 14A C10 C15 AROM 21 14A C11 H11 SING 22 14A C11 C12 AROM 23 14A C12 CL16 SING 24 14A C12 C13 AROM 25 14A C13 H13 SING 26 14A C13 C14 AROM 27 14A C14 C15 AROM 28 14A C14 C17 SING 29 14A C15 H15 SING 30 14A C17 O18 DOUB 31 14A C17 N19 SING 32 14A N19 C20 SING 33 14A N19 C23 SING 34 14A C20 1H20 SING 35 14A C20 2H20 SING 36 14A C20 C21 SING 37 14A C21 H21 SING 38 14A C21 C22 DOUB 39 14A C22 1H22 SING 40 14A C22 2H22 SING 41 14A C23 H23 SING 42 14A C23 C27 SING 43 14A C23 C24 SING 44 14A C24 C25 SING 45 14A C24 1H24 SING 46 14A C24 2H24 SING 47 14A C25 C26 SING 48 14A C25 1H25 SING 49 14A C25 2H25 SING 50 14A C26 C27 SING 51 14A C26 1H26 SING 52 14A C26 2H26 SING 53 14A C27 1H27 SING 54 14A C27 2H27 SING 55 # data_14W # _chem_comp.id 14W _chem_comp.name N-(3-(AMINOMETHYL)BENZYL)ACETAMIDINE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C10 H15 N3' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 177.249 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 14W C2 . C 0 ? ? ? 1 1 14W C3 . C 0 ? ? ? 1 2 14W C4 . C 0 ? ? ? 1 3 14W C5 . C 0 ? ? ? 1 4 14W C6 . C 0 ? ? ? 1 5 14W C1 . C 0 ? ? ? 1 6 14W C7 . C 0 ? ? ? 1 7 14W N8 . N 0 ? ? ? 1 8 14W C9 . C 0 ? ? ? 1 9 14W C10 . C 0 ? ? ? 1 10 14W N11 . N 0 ? ? ? 1 11 14W C12 . C 0 ? ? ? 1 12 14W N13 . N 0 ? ? ? 1 13 14W H2 . H 0 ? ? ? 1 14 14W H4 . H 0 ? ? ? 1 15 14W H5 . H 0 ? ? ? 1 16 14W H6 . H 0 ? ? ? 1 17 14W 1H7 . H 0 ? ? ? 0 18 14W 2H7 . H 0 ? ? ? 0 19 14W 1H10 . H 0 ? ? ? 0 20 14W 2H10 . H 0 ? ? ? 0 21 14W 3H10 . H 0 ? ? ? 0 22 14W 1H12 . H 0 ? ? ? 0 23 14W 2H12 . H 0 ? ? ? 0 24 14W H8 . H 0 ? ? ? 1 25 14W H11 . H 0 ? ? ? 1 26 14W 1H13 . H 0 ? ? ? 0 27 14W 2H13 . H 0 ? ? ? 0 28 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 14W C2 C3 AROM 1 14W C2 C1 AROM 2 14W C2 H2 SING 3 14W C3 C4 AROM 4 14W C3 C12 SING 5 14W C4 C5 AROM 6 14W C4 H4 SING 7 14W C5 C6 AROM 8 14W C5 H5 SING 9 14W C6 C1 AROM 10 14W C6 H6 SING 11 14W C1 C7 SING 12 14W C7 N8 SING 13 14W C7 1H7 SING 14 14W C7 2H7 SING 15 14W N8 C9 SING 16 14W N8 H8 SING 17 14W C9 C10 SING 18 14W C9 N11 DOUB 19 14W C10 1H10 SING 20 14W C10 2H10 SING 21 14W C10 3H10 SING 22 14W N11 H11 SING 23 14W C12 N13 SING 24 14W C12 1H12 SING 25 14W C12 2H12 SING 26 14W N13 1H13 SING 27 14W N13 2H13 SING 28 # data_150 # _chem_comp.id 150 _chem_comp.name 4,5-DIMETHYL-1,2-PHENYLENEDIAMINE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C8 H12 N2' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 136.196 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 150 N1 . N 0 56.331 41.391 14.103 1 1 150 N2 . N 0 57.384 40.949 11.529 1 2 150 C1 . C 0 57.494 42.121 13.680 1 3 150 C2 . C 0 58.017 41.893 12.409 1 4 150 C3 . C 0 59.102 42.542 12.001 1 5 150 C4 . C 0 59.699 43.442 12.822 1 6 150 C5 . C 0 59.180 43.678 14.085 1 7 150 C6 . C 0 58.070 43.003 14.501 1 8 150 C7 . C 0 60.917 44.198 12.364 1 9 150 C8 . C 0 59.858 44.676 14.975 1 10 150 H3 . H 0 ? ? ? 1 11 150 H6 . H 0 ? ? ? 1 12 150 1H7 . H 0 ? ? ? 0 13 150 2H7 . H 0 ? ? ? 0 14 150 3H7 . H 0 ? ? ? 0 15 150 1H8 . H 0 ? ? ? 0 16 150 2H8 . H 0 ? ? ? 0 17 150 3H8 . H 0 ? ? ? 0 18 150 1HN1 . H 0 ? ? ? 0 19 150 2HN1 . H 0 ? ? ? 0 20 150 1HN2 . H 0 ? ? ? 0 21 150 2HN2 . H 0 ? ? ? 0 22 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 150 N1 C1 SING 1 150 N1 1HN1 SING 2 150 N1 2HN1 SING 3 150 N2 C2 SING 4 150 N2 1HN2 SING 5 150 N2 2HN2 SING 6 150 C1 C2 AROM 7 150 C1 C6 AROM 8 150 C2 C3 AROM 9 150 C3 C4 AROM 10 150 C3 H3 SING 11 150 C4 C5 AROM 12 150 C4 C7 SING 13 150 C5 C6 AROM 14 150 C5 C8 SING 15 150 C6 H6 SING 16 150 C7 1H7 SING 17 150 C7 2H7 SING 18 150 C7 3H7 SING 19 150 C8 1H8 SING 20 150 C8 2H8 SING 21 150 C8 3H8 SING 22 # data_151 # _chem_comp.id 151 _chem_comp.name ;(2S)-3-METHYL-2-((2R,3S)-3-[(METHYLSULFONYL)AMINO]-1-{[2-(PYRROLIDIN-1-YLMETHYL)-1,3-OXAZOL-4-YL]CARBONYL}PYRROLIDIN-2-YL)BUTANOIC ACID ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C19 H30 N4 O6 S1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 442.529 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 151 O3 . O 0 17.63 13.215 24.721 1 1 151 C2 . C 0 18.26 12.771 23.753 1 2 151 N1 . N 0 17.818 11.732 22.962 1 3 151 C26 . C 0 18.699 10.896 22.177 1 4 151 C28 . C 0 17.869 9.614 21.895 1 5 151 C29 . C 0 16.779 9.759 22.939 1 6 151 N2 . N 0 17.406 9.4 24.167 1 7 151 S1 . S 0 16.398 8.901 25.457 1 8 151 C3 . C 0 14.757 8.446 24.987 1 9 151 O1 . O 0 17.261 7.845 26.079 1 10 151 O2 . O 0 16.307 10.115 26.384 1 11 151 C8 . C 0 16.456 11.27 22.947 1 12 151 C7 . C 0 15.661 11.64 21.689 1 13 151 C27 . C 0 15.298 13.144 21.502 1 14 151 C1 . C 0 14.465 13.568 22.717 1 15 151 C17 . C 0 14.55 13.321 20.168 1 16 151 C30 . C 0 14.365 10.791 21.665 1 17 151 O5 . O 0 13.37 10.848 22.429 1 18 151 C4 . C 0 19.557 13.194 23.586 1 19 151 N3 . N 0 20.288 13.279 22.356 1 20 151 C5 . C 0 21.558 13.657 22.874 1 21 151 O4 . O 0 21.62 13.797 24.246 1 22 151 C6 . C 0 20.371 13.465 24.69 1 23 151 C9 . C 0 22.726 13.916 21.986 1 24 151 N4 . N 0 23.498 12.739 21.641 1 25 151 C11 . C 0 22.972 11.921 20.544 1 26 151 C13 . C 0 23.741 12.376 19.31 1 27 151 C14 . C 0 25.129 12.409 19.918 1 28 151 C12 . C 0 24.87 13.124 21.254 1 29 151 O51 . O 0 14.176 10.314 20.213 1 30 151 1H26 . H 0 19.688 10.702 22.655 0 31 151 2H26 . H 0 19.099 11.39 21.261 0 32 151 H8 . H 0 15.914 11.567 23.875 1 33 151 1H28 . H 0 18.437 8.655 21.919 0 34 151 2H28 . H 0 17.518 9.487 20.844 0 35 151 H29 . H 0 15.885 9.131 22.715 1 36 151 H2 . H 0 18.42 9.439 24.274 1 37 151 1H3C . H 0 14.1 8.121 25.827 0 38 151 2H3C . H 0 14.786 7.661 24.195 0 39 151 3H3C . H 0 14.274 9.276 24.42 0 40 151 H7 . H 0 16.273 11.335 20.809 1 41 151 H27 . H 0 16.237 13.745 21.476 1 42 151 1H1C . H 0 14.205 14.644 22.583 0 43 151 2H1C . H 0 14.973 13.36 23.688 0 44 151 3H1C . H 0 13.571 12.921 22.88 0 45 151 1H17 . H 0 14.29 14.397 20.034 0 46 151 2H17 . H 0 13.657 12.657 20.092 0 47 151 3H17 . H 0 15.124 12.913 19.303 0 48 151 H6 . H 0 20.057 13.418 25.746 1 49 151 1H9C . H 0 23.387 14.694 22.434 0 50 151 2H9C . H 0 22.399 14.448 21.062 0 51 151 1H11 . H 0 21.864 11.975 20.431 0 52 151 2H11 . H 0 23.028 10.823 20.732 0 53 151 1H12 . H 0 25.635 12.908 22.036 0 54 151 2H12 . H 0 25.034 14.226 21.213 0 55 151 1H13 . H 0 23.389 13.314 18.821 0 56 151 2H13 . H 0 23.615 11.76 18.389 0 57 151 1H14 . H 0 25.633 11.418 20.001 0 58 151 2H14 . H 0 25.916 12.872 19.278 0 59 151 'HO'' . H 0 ? ? ? 1 60 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 151 O3 C2 DOUB 1 151 C2 N1 SING 2 151 C2 C4 SING 3 151 N1 C26 SING 4 151 N1 C8 SING 5 151 C26 C28 SING 6 151 C26 1H26 SING 7 151 C26 2H26 SING 8 151 C28 C29 SING 9 151 C28 1H28 SING 10 151 C28 2H28 SING 11 151 C29 N2 SING 12 151 C29 C8 SING 13 151 C29 H29 SING 14 151 N2 S1 SING 15 151 N2 H2 SING 16 151 S1 C3 SING 17 151 S1 O1 DOUB 18 151 S1 O2 DOUB 19 151 C3 1H3C SING 20 151 C3 2H3C SING 21 151 C3 3H3C SING 22 151 C8 C7 SING 23 151 C8 H8 SING 24 151 C7 C27 SING 25 151 C7 C30 SING 26 151 C7 H7 SING 27 151 C27 C1 SING 28 151 C27 C17 SING 29 151 C27 H27 SING 30 151 C1 1H1C SING 31 151 C1 2H1C SING 32 151 C1 3H1C SING 33 151 C17 1H17 SING 34 151 C17 2H17 SING 35 151 C17 3H17 SING 36 151 C30 O5 DOUB 37 151 C30 O51 SING 38 151 C4 N3 SING 39 151 C4 C6 DOUB 40 151 N3 C5 DOUB 41 151 C5 O4 SING 42 151 C5 C9 SING 43 151 O4 C6 SING 44 151 C6 H6 SING 45 151 C9 N4 SING 46 151 C9 1H9C SING 47 151 C9 2H9C SING 48 151 N4 C11 SING 49 151 N4 C12 SING 50 151 C11 C13 SING 51 151 C11 1H11 SING 52 151 C11 2H11 SING 53 151 C13 C14 SING 54 151 C13 1H13 SING 55 151 C13 2H13 SING 56 151 C14 C12 SING 57 151 C14 1H14 SING 58 151 C14 2H14 SING 59 151 C12 1H12 SING 60 151 C12 2H12 SING 61 151 O51 'HO'' SING 62 # data_152 # _chem_comp.id 152 _chem_comp.name CARNITINE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C7 H16 N1 O3' _chem_comp.pdbx_synonyms (3-CARBOXY-2-(R)-HYDROXY-PROPYL)-TRIMETHYL-AMMONIUM _chem_comp.pdbx_formal_charge 1+ _chem_comp.pdbx_release_status REL _chem_comp.mon_nstd_flag n _chem_comp.formula_weight 162.208 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 152 C1 . C 0 20.342 4.820 46.366 1 1 152 O1A . O 0 20.564 5.588 47.323 1 2 152 O1B . O 0 21.147 4.682 45.423 1 3 152 C2 . C 0 19.256 3.769 46.533 1 4 152 C3 . C 0 18.577 3.400 45.206 1 5 152 O3 . O 0 17.698 2.291 45.448 1 6 152 C4 . C 0 17.753 4.611 44.727 1 7 152 N5 . N 1 17.282 4.430 43.342 1 8 152 C5A . C 0 18.413 4.191 42.445 1 9 152 C5B . C 0 16.353 3.304 43.268 1 10 152 C5C . C 0 16.588 5.645 42.921 1 11 152 H1B . H 0 ? ? ? 1 12 152 1H2 . H 0 ? ? ? 0 13 152 2H2 . H 0 ? ? ? 0 14 152 H3 . H 0 ? ? ? 1 15 152 HO3 . H 0 ? ? ? 1 16 152 1H4 . H 0 ? ? ? 0 17 152 2H4 . H 0 ? ? ? 0 18 152 1H5A . H 0 ? ? ? 0 19 152 2H5A . H 0 ? ? ? 0 20 152 3H5A . H 0 ? ? ? 0 21 152 1H5B . H 0 ? ? ? 0 22 152 2H5B . H 0 ? ? ? 0 23 152 3H5B . H 0 ? ? ? 0 24 152 1H5C . H 0 ? ? ? 0 25 152 2H5C . H 0 ? ? ? 0 26 152 3H5C . H 0 ? ? ? 0 27 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 152 C1 O1A DOUB 1 152 C1 O1B SING 2 152 C1 C2 SING 3 152 O1B H1B SING 4 152 C2 C3 SING 5 152 C2 1H2 SING 6 152 C2 2H2 SING 7 152 C3 O3 SING 8 152 C3 C4 SING 9 152 C3 H3 SING 10 152 O3 HO3 SING 11 152 C4 N5 SING 12 152 C4 1H4 SING 13 152 C4 2H4 SING 14 152 N5 C5A SING 15 152 N5 C5B SING 16 152 N5 C5C SING 17 152 C5A 1H5A SING 18 152 C5A 2H5A SING 19 152 C5A 3H5A SING 20 152 C5B 1H5B SING 21 152 C5B 2H5B SING 22 152 C5B 3H5B SING 23 152 C5C 1H5C SING 24 152 C5C 2H5C SING 25 152 C5C 3H5C SING 26 # data_153 # _chem_comp.id 153 _chem_comp.name ;(2S)-2-[(2,4-DICHLORO-BENZOYL)-(3-TRIFLUOROMETHYL-BENZYL)-AMINO]-3-PHENYL-PROPIONIC ACID ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C24 H18 N1 O3 CL2 F3' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 496.312 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 153 N1 . N 0 -7.345 33.119 -32.913 1 1 153 C2 . C 0 -7.178 32.593 -31.484 1 2 153 C3 . C 0 -5.744 32.837 -30.870 1 3 153 O4 . O 0 -5.516 32.491 -29.697 1 4 153 O5 . O 0 -4.869 33.389 -31.571 1 5 153 C6 . C 0 -7.301 34.503 -33.197 1 6 153 O7 . O 0 -6.942 34.938 -34.286 1 7 153 C8 . C 0 -7.728 35.544 -32.166 1 8 153 C9 . C 0 -6.703 36.257 -31.477 1 9 153 C10 . C 0 -7.045 37.239 -30.524 1 10 153 C11 . C 0 -8.416 37.515 -30.260 1 11 153 C12 . C 0 -9.438 36.811 -30.941 1 12 153 C13 . C 0 -9.102 35.823 -31.900 1 13 153 CL14 . CL 0 -8.841 38.718 -29.116 0 14 153 CL15 . CL 0 -10.373 34.990 -32.720 0 15 153 C16 . C 0 -7.610 31.090 -31.353 1 16 153 C17 . C 0 -9.111 30.795 -31.231 1 17 153 C18 . C 0 -9.564 29.427 -31.236 1 18 153 C19 . C 0 -10.942 29.111 -31.128 1 19 153 C20 . C 0 -11.899 30.159 -31.014 1 20 153 C21 . C 0 -11.472 31.516 -31.008 1 21 153 C22 . C 0 -10.090 31.832 -31.115 1 22 153 C23 . C 0 -7.526 32.098 -34.050 1 23 153 C24 . C 0 -8.849 32.143 -34.876 1 24 153 C25 . C 0 -9.297 33.352 -35.515 1 25 153 C26 . C 0 -10.495 33.408 -36.274 1 26 153 C27 . C 0 -11.315 32.268 -36.446 1 27 153 C28 . C 0 -10.899 31.058 -35.834 1 28 153 C29 . C 0 -9.679 30.981 -35.053 1 29 153 C30 . C 0 -11.737 29.779 -35.992 1 30 153 F31 . F 0 -12.744 29.769 -35.112 1 31 153 F32 . F 0 -10.976 28.686 -35.781 1 32 153 F33 . F 0 -12.270 29.685 -37.240 1 33 153 H2 . H 0 ? ? ? 1 34 153 HO5 . H 0 ? ? ? 1 35 153 H9 . H 0 ? ? ? 1 36 153 H10 . H 0 ? ? ? 1 37 153 H12 . H 0 ? ? ? 1 38 153 1H16 . H 0 ? ? ? 0 39 153 2H16 . H 0 ? ? ? 0 40 153 H18 . H 0 ? ? ? 1 41 153 H19 . H 0 ? ? ? 1 42 153 H20 . H 0 ? ? ? 1 43 153 H21 . H 0 ? ? ? 1 44 153 H22 . H 0 ? ? ? 1 45 153 1H23 . H 0 ? ? ? 0 46 153 2H23 . H 0 ? ? ? 0 47 153 H25 . H 0 ? ? ? 1 48 153 H26 . H 0 ? ? ? 1 49 153 H27 . H 0 ? ? ? 1 50 153 H29 . H 0 ? ? ? 1 51 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 153 N1 C2 SING 1 153 N1 C6 SING 2 153 N1 C23 SING 3 153 C2 C3 SING 4 153 C2 C16 SING 5 153 C2 H2 SING 6 153 C3 O4 DOUB 7 153 C3 O5 SING 8 153 O5 HO5 SING 9 153 C6 O7 DOUB 10 153 C6 C8 SING 11 153 C8 C9 AROM 12 153 C8 C13 AROM 13 153 C9 C10 AROM 14 153 C9 H9 SING 15 153 C10 C11 AROM 16 153 C10 H10 SING 17 153 C11 C12 AROM 18 153 C11 CL14 SING 19 153 C12 C13 AROM 20 153 C12 H12 SING 21 153 C13 CL15 SING 22 153 C16 C17 SING 23 153 C16 1H16 SING 24 153 C16 2H16 SING 25 153 C17 C18 AROM 26 153 C17 C22 AROM 27 153 C18 C19 AROM 28 153 C18 H18 SING 29 153 C19 C20 AROM 30 153 C19 H19 SING 31 153 C20 C21 AROM 32 153 C20 H20 SING 33 153 C21 C22 AROM 34 153 C21 H21 SING 35 153 C22 H22 SING 36 153 C23 C24 SING 37 153 C23 1H23 SING 38 153 C23 2H23 SING 39 153 C24 C25 AROM 40 153 C24 C29 AROM 41 153 C25 C26 AROM 42 153 C25 H25 SING 43 153 C26 C27 AROM 44 153 C26 H26 SING 45 153 C27 C28 AROM 46 153 C27 H27 SING 47 153 C28 C29 AROM 48 153 C28 C30 SING 49 153 C29 H29 SING 50 153 C30 F31 SING 51 153 C30 F32 SING 52 153 C30 F33 SING 53 # data_154 # _chem_comp.id 154 _chem_comp.name ;(2S)-2-[(5-BENZOFURAN-2-YL-THIOPHEN-2-YLMETHYL)-(2,4-DICHLORO-BENZOYL)-AMINO]-3-PHENYL-PROPIONIC ACID ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C29 H21 N1 O4 CL2 S1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 550.455 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 154 N1 . N 0 6.568 34.684 75.274 1 1 154 C2 . C 0 6.568 34.108 73.869 1 2 154 C3 . C 0 5.137 34.158 73.328 1 3 154 O4 . O 0 4.910 33.784 72.154 1 4 154 O5 . O 0 4.265 34.592 74.110 1 5 154 C6 . C 0 6.573 36.095 75.492 1 6 154 O7 . O 0 6.138 36.596 76.512 1 7 154 C8 . C 0 7.152 37.074 74.474 1 8 154 C9 . C 0 6.234 37.781 73.647 1 9 154 C10 . C 0 6.702 38.711 72.690 1 10 154 C11 . C 0 8.101 38.941 72.553 1 11 154 C12 . C 0 9.024 38.241 73.369 1 12 154 C13 . C 0 8.554 37.307 74.328 1 13 154 CL14 . CL 0 8.682 40.078 71.399 0 14 154 CL15 . CL 0 9.700 36.494 75.291 0 15 154 C16 . C 0 7.198 32.659 73.753 1 16 154 C17 . C 0 8.738 32.511 73.789 1 17 154 C18 . C 0 9.327 31.243 74.118 1 18 154 C19 . C 0 10.748 31.069 74.165 1 19 154 C20 . C 0 11.616 32.158 73.876 1 20 154 C21 . C 0 11.061 33.423 73.547 1 21 154 C22 . C 0 9.638 33.599 73.499 1 22 154 C23 . C 0 6.479 33.673 76.417 1 23 154 C24 . C 0 7.540 33.761 77.546 1 24 154 C25 . C 0 8.152 34.894 78.043 1 25 154 C26 . C 0 9.083 34.655 79.067 1 26 154 C27 . C 0 9.198 33.338 79.380 1 27 154 S28 . S 0 8.145 32.368 78.395 1 28 154 C29 . C 0 10.082 32.860 80.444 1 29 154 C30 . C 0 9.883 31.774 81.279 1 30 154 C31 . C 0 11.041 31.738 82.169 1 31 154 C32 . C 0 11.448 30.849 83.233 1 32 154 C33 . C 0 12.687 31.115 83.890 1 33 154 C34 . C 0 13.526 32.228 83.482 1 34 154 C35 . C 0 13.125 33.109 82.430 1 35 154 C36 . C 0 11.875 32.826 81.762 1 36 154 O37 . O 0 11.278 33.518 80.731 1 37 154 H2 . H 0 ? ? ? 1 38 154 HO5 . H 0 ? ? ? 1 39 154 H9 . H 0 ? ? ? 1 40 154 H10 . H 0 ? ? ? 1 41 154 H12 . H 0 ? ? ? 1 42 154 1H16 . H 0 ? ? ? 0 43 154 2H16 . H 0 ? ? ? 0 44 154 H18 . H 0 ? ? ? 1 45 154 H19 . H 0 ? ? ? 1 46 154 H20 . H 0 ? ? ? 1 47 154 H21 . H 0 ? ? ? 1 48 154 H22 . H 0 ? ? ? 1 49 154 1H23 . H 0 ? ? ? 0 50 154 2H23 . H 0 ? ? ? 0 51 154 H25 . H 0 ? ? ? 1 52 154 H26 . H 0 ? ? ? 1 53 154 H30 . H 0 ? ? ? 1 54 154 H32 . H 0 ? ? ? 1 55 154 H33 . H 0 ? ? ? 1 56 154 H34 . H 0 ? ? ? 1 57 154 H35 . H 0 ? ? ? 1 58 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 154 N1 C2 SING 1 154 N1 C6 SING 2 154 N1 C23 SING 3 154 C2 C3 SING 4 154 C2 C16 SING 5 154 C2 H2 SING 6 154 C3 O4 DOUB 7 154 C3 O5 SING 8 154 O5 HO5 SING 9 154 C6 O7 DOUB 10 154 C6 C8 SING 11 154 C8 C9 AROM 12 154 C8 C13 AROM 13 154 C9 C10 AROM 14 154 C9 H9 SING 15 154 C10 C11 AROM 16 154 C10 H10 SING 17 154 C11 C12 AROM 18 154 C11 CL14 SING 19 154 C12 C13 AROM 20 154 C12 H12 SING 21 154 C13 CL15 SING 22 154 C16 C17 SING 23 154 C16 1H16 SING 24 154 C16 2H16 SING 25 154 C17 C18 AROM 26 154 C17 C22 AROM 27 154 C18 C19 AROM 28 154 C18 H18 SING 29 154 C19 C20 AROM 30 154 C19 H19 SING 31 154 C20 C21 AROM 32 154 C20 H20 SING 33 154 C21 C22 AROM 34 154 C21 H21 SING 35 154 C22 H22 SING 36 154 C23 C24 SING 37 154 C23 1H23 SING 38 154 C23 2H23 SING 39 154 C24 C25 DOUB 40 154 C24 S28 SING 41 154 C25 C26 SING 42 154 C25 H25 SING 43 154 C26 C27 DOUB 44 154 C26 H26 SING 45 154 C27 S28 SING 46 154 C27 C29 SING 47 154 C29 C30 AROM 48 154 C29 O37 AROM 49 154 C30 C31 AROM 50 154 C30 H30 SING 51 154 C31 C32 AROM 52 154 C31 C36 AROM 53 154 C32 C33 AROM 54 154 C32 H32 SING 55 154 C33 C34 AROM 56 154 C33 H33 SING 57 154 C34 C35 AROM 58 154 C34 H34 SING 59 154 C35 C36 AROM 60 154 C35 H35 SING 61 154 C36 O37 AROM 62 # data_155 # _chem_comp.id 155 _chem_comp.name ;6-[(Z)-AMINO(IMINO)METHYL]-N-(1-ISOPROPYL-3,4-DIHYDROISOQUINOLIN-7-YL)-2-NAPHTHAMIDE ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C24 H24 N4 O1' _chem_comp.pdbx_synonyms ;6-[N-(1-ISOPROPYL-3,4-DIHYDRO-7-ISOQUINOLINYL)CARBAMYL]-2-NAPHTHALENECARBOXAMIDINE ; _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 384.480 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 155 N18 . N 0 16.994 19.364 33.970 1 1 155 C17 . C 0 18.339 19.522 33.847 1 2 155 N19 . N 0 18.870 20.745 34.046 1 3 155 C12 . C 0 19.214 18.374 33.518 1 4 155 C13 . C 0 20.523 18.432 34.023 1 5 155 C4 . C 0 21.479 17.417 33.798 1 6 155 C5 . C 0 22.811 17.601 34.271 1 7 155 C6 . C 0 23.820 16.645 33.999 1 8 155 C1 . C 0 23.520 15.474 33.254 1 9 155 C2 . C 0 22.164 15.274 32.757 1 10 155 C3 . C 0 21.123 16.244 33.019 1 11 155 C10 . C 0 19.781 16.178 32.502 1 12 155 C11 . C 0 18.827 17.224 32.736 1 13 155 C20 . C 0 24.603 14.524 33.128 1 14 155 O21 . O 0 25.647 14.504 33.774 1 15 155 N22 . N 0 24.387 13.650 32.238 1 16 155 C23 . C 0 25.412 13.334 31.489 1 17 155 C28 . C 0 26.297 12.325 31.863 1 18 155 C27 . C 0 27.175 11.850 30.878 1 19 155 C26 . C 0 27.229 12.448 29.592 1 20 155 C25 . C 0 26.401 13.530 29.270 1 21 155 C24 . C 0 25.479 13.960 30.236 1 22 155 C32 . C 0 28.178 11.888 28.571 1 23 155 C33 . C 0 28.358 10.334 28.694 1 24 155 N34 . N 0 28.527 9.948 30.086 1 25 155 C35 . C 0 27.977 10.662 31.100 1 26 155 C40 . C 0 28.166 10.152 32.470 1 27 155 C41 . C 0 29.532 10.649 32.962 1 28 155 C45 . C 0 27.869 8.646 32.381 1 29 155 H18 . H 0 ? ? ? 1 30 155 1H19 . H 0 ? ? ? 0 31 155 2H19 . H 0 ? ? ? 0 32 155 H13 . H 0 ? ? ? 1 33 155 H5 . H 0 ? ? ? 1 34 155 H6 . H 0 ? ? ? 1 35 155 H2 . H 0 ? ? ? 1 36 155 H10 . H 0 ? ? ? 1 37 155 H11 . H 0 ? ? ? 1 38 155 H22 . H 0 ? ? ? 1 39 155 H28 . H 0 ? ? ? 1 40 155 H25 . H 0 ? ? ? 1 41 155 H24 . H 0 ? ? ? 1 42 155 1H32 . H 0 ? ? ? 0 43 155 2H32 . H 0 ? ? ? 0 44 155 1H33 . H 0 ? ? ? 0 45 155 2H33 . H 0 ? ? ? 0 46 155 H40 . H 0 ? ? ? 1 47 155 1H41 . H 0 ? ? ? 0 48 155 2H41 . H 0 ? ? ? 0 49 155 3H41 . H 0 ? ? ? 0 50 155 1H45 . H 0 ? ? ? 0 51 155 2H45 . H 0 ? ? ? 0 52 155 3H45 . H 0 ? ? ? 0 53 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 155 N18 H18 SING 1 155 N18 C17 DOUB 2 155 C17 N19 SING 3 155 C17 C12 SING 4 155 N19 1H19 SING 5 155 N19 2H19 SING 6 155 C12 C13 DOUB 7 155 C12 C11 SING 8 155 C13 H13 SING 9 155 C13 C4 SING 10 155 C4 C5 DOUB 11 155 C4 C3 SING 12 155 C5 H5 SING 13 155 C5 C6 SING 14 155 C6 H6 SING 15 155 C6 C1 DOUB 16 155 C1 C2 SING 17 155 C1 C20 SING 18 155 C2 H2 SING 19 155 C2 C3 DOUB 20 155 C3 C10 SING 21 155 C10 H10 SING 22 155 C10 C11 DOUB 23 155 C11 H11 SING 24 155 C20 O21 DOUB 25 155 C20 N22 SING 26 155 N22 H22 SING 27 155 N22 C23 SING 28 155 C23 C28 DOUB 29 155 C23 C24 SING 30 155 C28 H28 SING 31 155 C28 C27 SING 32 155 C27 C26 DOUB 33 155 C27 C35 SING 34 155 C26 C25 SING 35 155 C26 C32 SING 36 155 C25 H25 SING 37 155 C25 C24 DOUB 38 155 C24 H24 SING 39 155 C32 1H32 SING 40 155 C32 2H32 SING 41 155 C32 C33 SING 42 155 C33 1H33 SING 43 155 C33 2H33 SING 44 155 C33 N34 SING 45 155 N34 C35 DOUB 46 155 C35 C40 SING 47 155 C40 H40 SING 48 155 C40 C41 SING 49 155 C40 C45 SING 50 155 C41 1H41 SING 51 155 C41 2H41 SING 52 155 C41 3H41 SING 53 155 C45 1H45 SING 54 155 C45 2H45 SING 55 155 C45 3H45 SING 56 # data_156 # _chem_comp.id 156 _chem_comp.name ;4-[3-OXO-3-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL)-PROPENYL]-BENZOIC ACID ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C24 H26 O3' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 362.468 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 156 C1 . C 0 ? ? ? 1 1 156 C2 . C 0 ? ? ? 1 2 156 C3 . C 0 ? ? ? 1 3 156 C4 . C 0 ? ? ? 1 4 156 C5 . C 0 ? ? ? 1 5 156 C8 . C 0 ? ? ? 1 6 156 C9 . C 0 ? ? ? 1 7 156 C6 . C 0 ? ? ? 1 8 156 C7 . C 0 ? ? ? 1 9 156 C10 . C 0 ? ? ? 1 10 156 C11 . C 0 ? ? ? 1 11 156 C12 . C 0 ? ? ? 1 12 156 C13 . C 0 ? ? ? 1 13 156 C14 . C 0 ? ? ? 1 14 156 C15 . C 0 ? ? ? 1 15 156 C16 . C 0 ? ? ? 1 16 156 C17 . C 0 ? ? ? 1 17 156 C18 . C 0 ? ? ? 1 18 156 C19 . C 0 ? ? ? 1 19 156 C20 . C 0 ? ? ? 1 20 156 C21 . C 0 ? ? ? 1 21 156 C22 . C 0 ? ? ? 1 22 156 C23 . C 0 ? ? ? 1 23 156 C24 . C 0 ? ? ? 1 24 156 O1 . O 0 ? ? ? 1 25 156 O2 . O 0 ? ? ? 1 26 156 O3 . O 0 ? ? ? 1 27 156 HO2 . H 0 ? ? ? 1 28 156 H3 . H 0 ? ? ? 1 29 156 H4 . H 0 ? ? ? 1 30 156 H6 . H 0 ? ? ? 1 31 156 H7 . H 0 ? ? ? 1 32 156 H8 . H 0 ? ? ? 1 33 156 H9 . H 0 ? ? ? 1 34 156 H12 . H 0 ? ? ? 1 35 156 H19 . H 0 ? ? ? 1 36 156 H20 . H 0 ? ? ? 1 37 156 1H15 . H 0 ? ? ? 0 38 156 2H15 . H 0 ? ? ? 0 39 156 1H16 . H 0 ? ? ? 0 40 156 2H16 . H 0 ? ? ? 0 41 156 1H21 . H 0 ? ? ? 0 42 156 2H21 . H 0 ? ? ? 0 43 156 3H21 . H 0 ? ? ? 0 44 156 1H22 . H 0 ? ? ? 0 45 156 2H22 . H 0 ? ? ? 0 46 156 3H22 . H 0 ? ? ? 0 47 156 1H23 . H 0 ? ? ? 0 48 156 2H23 . H 0 ? ? ? 0 49 156 3H23 . H 0 ? ? ? 0 50 156 1H24 . H 0 ? ? ? 0 51 156 2H24 . H 0 ? ? ? 0 52 156 3H24 . H 0 ? ? ? 0 53 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 156 C1 C2 SING 1 156 C1 O1 DOUB 2 156 C1 O2 SING 3 156 C2 C3 AROM 4 156 C2 C7 AROM 5 156 C3 C4 AROM 6 156 C3 H3 SING 7 156 C4 C5 AROM 8 156 C4 H4 SING 9 156 C5 C8 SING 10 156 C5 C6 AROM 11 156 C8 C9 DOUB 12 156 C8 H8 SING 13 156 C9 C10 SING 14 156 C9 H9 SING 15 156 C6 C7 AROM 16 156 C6 H6 SING 17 156 C7 H7 SING 18 156 C10 C11 SING 19 156 C10 O3 DOUB 20 156 C11 C12 AROM 21 156 C11 C20 AROM 22 156 C12 C13 AROM 23 156 C12 H12 SING 24 156 C13 C14 SING 25 156 C13 C18 AROM 26 156 C14 C15 SING 27 156 C14 C21 SING 28 156 C14 C22 SING 29 156 C15 C16 SING 30 156 C15 1H15 SING 31 156 C15 2H15 SING 32 156 C16 C17 SING 33 156 C16 1H16 SING 34 156 C16 2H16 SING 35 156 C17 C18 SING 36 156 C17 C23 SING 37 156 C17 C24 SING 38 156 C18 C19 AROM 39 156 C19 C20 AROM 40 156 C19 H19 SING 41 156 C20 H20 SING 42 156 C21 1H21 SING 43 156 C21 2H21 SING 44 156 C21 3H21 SING 45 156 C22 1H22 SING 46 156 C22 2H22 SING 47 156 C22 3H22 SING 48 156 C23 1H23 SING 49 156 C23 2H23 SING 50 156 C23 3H23 SING 51 156 C24 1H24 SING 52 156 C24 2H24 SING 53 156 C24 3H24 SING 54 156 O2 HO2 SING 55 # data_157 # _chem_comp.id 157 _chem_comp.name 6-(2-HYDROXY-CYCLOPENTYL)-7-OXO-HEPTANAMIDINE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C12 H22 N2 O2' _chem_comp.pdbx_synonyms GR157368 _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 226.318 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 157 C1 . C 0 ? ? ? 1 1 157 C2 . C 0 ? ? ? 1 2 157 C3 . C 0 ? ? ? 1 3 157 C4 . C 0 ? ? ? 1 4 157 C5 . C 0 ? ? ? 1 5 157 N6 . N 0 ? ? ? 1 6 157 N7 . N 0 ? ? ? 1 7 157 O8 . O 0 ? ? ? 1 8 157 O9 . O 0 ? ? ? 1 9 157 C10 . C 0 ? ? ? 1 10 157 C11 . C 0 ? ? ? 1 11 157 C12 . C 0 ? ? ? 1 12 157 C13 . C 0 ? ? ? 1 13 157 C14 . C 0 ? ? ? 1 14 157 C16 . C 0 ? ? ? 1 15 157 C15 . C 0 ? ? ? 1 16 157 1H1 . H 0 ? ? ? 0 17 157 2H1 . H 0 ? ? ? 0 18 157 1H2 . H 0 ? ? ? 0 19 157 2H2 . H 0 ? ? ? 0 20 157 1H3 . H 0 ? ? ? 0 21 157 2H3 . H 0 ? ? ? 0 22 157 1H4 . H 0 ? ? ? 0 23 157 2H4 . H 0 ? ? ? 0 24 157 1HN6 . H 0 ? ? ? 0 25 157 2HN6 . H 0 ? ? ? 0 26 157 HN7 . H 0 ? ? ? 1 27 157 HO9 . H 0 ? ? ? 1 28 157 H10 . H 0 ? ? ? 1 29 157 1H11 . H 0 ? ? ? 0 30 157 2H11 . H 0 ? ? ? 0 31 157 1H12 . H 0 ? ? ? 0 32 157 2H12 . H 0 ? ? ? 0 33 157 H13 . H 0 ? ? ? 1 34 157 1H14 . H 0 ? ? ? 0 35 157 2H14 . H 0 ? ? ? 0 36 157 H16 . H 0 ? ? ? 1 37 157 H15 . H 0 ? ? ? 1 38 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 157 C1 C2 SING 1 157 C1 C16 SING 2 157 C1 1H1 SING 3 157 C1 2H1 SING 4 157 C2 C3 SING 5 157 C2 1H2 SING 6 157 C2 2H2 SING 7 157 C3 C4 SING 8 157 C3 1H3 SING 9 157 C3 2H3 SING 10 157 C4 C5 SING 11 157 C4 1H4 SING 12 157 C4 2H4 SING 13 157 C5 N6 SING 14 157 C5 N7 DOUB 15 157 N6 1HN6 SING 16 157 N6 2HN6 SING 17 157 N7 HN7 SING 18 157 O8 C15 DOUB 19 157 O9 C13 SING 20 157 O9 HO9 SING 21 157 C10 C12 SING 22 157 C10 C13 SING 23 157 C10 C16 SING 24 157 C10 H10 SING 25 157 C11 C12 SING 26 157 C11 C14 SING 27 157 C11 1H11 SING 28 157 C11 2H11 SING 29 157 C12 1H12 SING 30 157 C12 2H12 SING 31 157 C13 C14 SING 32 157 C13 H13 SING 33 157 C14 1H14 SING 34 157 C14 2H14 SING 35 157 C16 C15 SING 36 157 C16 H16 SING 37 157 C15 H15 SING 38 # data_158 # _chem_comp.id 158 _chem_comp.name '3-(2-MERCAPTO-ACETYLAMINO)-4-OXO-PENTANOIC ACID' _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C7 H11 N1 O4 S1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 205.228 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 158 O13 . O 0 36.669 91.787 19.810 1 1 158 C5 . C 0 37.186 92.637 19.090 1 2 158 C6 . C 0 38.537 93.221 19.406 1 3 158 S7 . S 0 38.359 94.384 20.768 1 4 158 N4 . N 0 36.614 93.117 17.999 1 5 158 C3 . C 0 35.260 92.744 17.623 1 6 158 C2 . C 0 35.298 91.697 16.531 1 7 158 O8 . O 0 34.311 91.461 15.851 1 8 158 C1 . C 0 36.568 90.940 16.266 1 9 158 C9 . C 0 34.506 94.024 17.243 1 10 158 C10 . C 0 34.032 94.771 18.480 1 11 158 O11 . O 0 33.822 94.144 19.546 1 12 158 O12 . O 0 33.831 96.008 18.419 1 13 158 1H1 . H 0 ? ? ? 0 14 158 2H1 . H 0 ? ? ? 0 15 158 3H1 . H 0 ? ? ? 0 16 158 H3 . H 0 ? ? ? 1 17 158 H12 . H 0 ? ? ? 1 18 158 H4 . H 0 ? ? ? 1 19 158 1H6 . H 0 ? ? ? 0 20 158 2H6 . H 0 ? ? ? 0 21 158 H7 . H 0 ? ? ? 1 22 158 1H9 . H 0 ? ? ? 0 23 158 2H9 . H 0 ? ? ? 0 24 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 158 O13 C5 DOUB 1 158 C5 C6 SING 2 158 C5 N4 SING 3 158 C6 S7 SING 4 158 C6 1H6 SING 5 158 C6 2H6 SING 6 158 S7 H7 SING 7 158 N4 C3 SING 8 158 N4 H4 SING 9 158 C3 C2 SING 10 158 C3 C9 SING 11 158 C3 H3 SING 12 158 C2 O8 DOUB 13 158 C2 C1 SING 14 158 C1 1H1 SING 15 158 C1 2H1 SING 16 158 C1 3H1 SING 17 158 C9 C10 SING 18 158 C9 1H9 SING 19 158 C9 2H9 SING 20 158 C10 O11 DOUB 21 158 C10 O12 SING 22 158 O12 H12 SING 23 # data_159 # _chem_comp.id 159 _chem_comp.name '2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID' _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C9 H11 N1 O5 S2' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 277.310 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 159 O5 . O 0 41.766 99.894 23.192 1 1 159 C12 . C 0 42.919 99.472 23.305 1 2 159 O4 . O 0 43.857 100.200 22.945 1 3 159 C8 . C 0 43.147 98.091 23.854 1 4 159 C9 . C 0 44.408 97.534 23.876 1 5 159 C10 . C 0 44.622 96.252 24.374 1 6 159 C11 . C 0 43.551 95.510 24.856 1 7 159 O3 . O 0 45.422 98.241 23.422 1 8 159 C7 . C 0 42.075 97.342 24.330 1 9 159 C6 . C 0 42.268 96.053 24.837 1 10 159 S2 . S 0 41.007 95.216 25.388 1 11 159 O1 . O 0 40.158 96.154 26.329 1 12 159 O2 . O 0 41.513 93.924 26.147 1 13 159 N1 . N 0 40.111 94.728 24.151 1 14 159 C5 . C 0 40.694 93.778 23.215 1 15 159 C4 . C 0 39.866 92.505 23.072 1 16 159 S1 . S 0 38.103 92.905 22.893 1 17 159 HS1 . H 0 ? ? ? 1 18 159 1H4 . H 0 ? ? ? 0 19 159 2H4 . H 0 ? ? ? 0 20 159 1H5 . H 0 ? ? ? 0 21 159 2H5 . H 0 ? ? ? 0 22 159 H1 . H 0 ? ? ? 1 23 159 H7 . H 0 ? ? ? 1 24 159 H10 . H 0 ? ? ? 1 25 159 H11 . H 0 ? ? ? 1 26 159 HO3 . H 0 ? ? ? 1 27 159 HO5 . H 0 ? ? ? 1 28 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 159 O5 C12 SING 1 159 O5 HO5 SING 2 159 C12 O4 DOUB 3 159 C12 C8 SING 4 159 C8 C9 AROM 5 159 C8 C7 AROM 6 159 C9 C10 AROM 7 159 C9 O3 SING 8 159 C10 C11 AROM 9 159 C10 H10 SING 10 159 C11 C6 AROM 11 159 C11 H11 SING 12 159 O3 HO3 SING 13 159 C7 C6 AROM 14 159 C7 H7 SING 15 159 C6 S2 SING 16 159 S2 O1 DOUB 17 159 S2 O2 DOUB 18 159 S2 N1 SING 19 159 N1 C5 SING 20 159 N1 H1 SING 21 159 C5 C4 SING 22 159 C5 1H5 SING 23 159 C5 2H5 SING 24 159 C4 S1 SING 25 159 C4 1H4 SING 26 159 C4 2H4 SING 27 159 S1 HS1 SING 28 # data_15B # _chem_comp.id 15B _chem_comp.name ;N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-NITRO-5-(GALACTOPYRANOSYL)-BETA-BENZAMIDE ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C23 H37 N5 O9' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 527.573 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 15B C1 . C 0 19.540 24.601 47.348 1 1 15B O1 . O 0 18.427 25.434 47.391 1 2 15B C7 . C 0 18.053 26.026 46.121 1 3 15B C8 . C 0 17.334 27.204 46.188 1 4 15B C9 . C 0 16.966 27.839 45.021 1 5 15B N14 . N 1 16.270 28.968 45.095 1 6 15B O15 . O -1 15.921 29.562 44.079 1 7 15B O16 . O 0 15.990 29.406 46.199 1 8 15B C10 . C 0 17.311 27.308 43.789 1 9 15B C11 . C 0 18.045 26.121 43.719 1 10 15B C12 . C 0 18.430 25.475 44.896 1 11 15B C13 . C 0 18.413 25.595 42.479 1 12 15B N18 . N 0 17.695 25.858 41.464 1 13 15B C19 . C 0 17.916 25.410 40.084 1 14 15B C20 . C 0 18.493 26.558 39.246 1 15 15B C21 . C 0 19.805 26.139 38.595 1 16 15B N22 . N 0 20.178 26.720 37.513 1 17 15B C23 . C 0 19.085 26.746 36.544 1 18 15B C24 . C 0 19.558 26.878 35.104 1 19 15B N25 . N 0 20.457 25.798 34.727 1 20 15B C28 . C 0 20.687 25.785 33.532 1 21 15B C35 . C 0 19.946 24.983 32.900 1 22 15B C36 . C 0 19.142 25.594 31.764 1 23 15B N37 . N 0 17.900 24.872 31.539 1 24 15B C26 . C 0 21.667 25.937 35.520 1 25 15B C27 . C 0 21.367 26.001 37.021 1 26 15B O17 . O 0 19.392 24.894 42.392 1 27 15B C2 . C 0 20.186 24.552 48.727 1 28 15B O2 . O 0 20.644 25.855 49.071 1 29 15B C3 . C 0 21.338 23.536 48.709 1 30 15B O3 . O 0 21.901 23.404 50.005 1 31 15B C4 . C 0 20.843 22.177 48.194 1 32 15B O4 . O 0 20.013 21.578 49.192 1 33 15B C5 . C 0 20.089 22.389 46.879 1 34 15B C6 . C 0 19.534 21.079 46.338 1 35 15B O6 . O 0 19.001 21.253 45.024 1 36 15B O5 . O 0 19.015 23.332 47.020 1 37 15B H1 . H 0 ? ? ? 1 38 15B H2 . H 0 ? ? ? 1 39 15B HO2 . H 0 ? ? ? 1 40 15B H3 . H 0 ? ? ? 1 41 15B HO3 . H 0 ? ? ? 1 42 15B H4 . H 0 ? ? ? 1 43 15B HO4 . H 0 ? ? ? 1 44 15B H5 . H 0 ? ? ? 1 45 15B 1H6 . H 0 ? ? ? 0 46 15B 2H6 . H 0 ? ? ? 0 47 15B HO6 . H 0 ? ? ? 1 48 15B H8 . H 0 ? ? ? 1 49 15B H10 . H 0 ? ? ? 1 50 15B H12 . H 0 ? ? ? 1 51 15B H18 . H 0 ? ? ? 1 52 15B 1H19 . H 0 ? ? ? 0 53 15B 2H19 . H 0 ? ? ? 0 54 15B 1H20 . H 0 ? ? ? 0 55 15B 2H20 . H 0 ? ? ? 0 56 15B 1H21 . H 0 ? ? ? 0 57 15B 2H21 . H 0 ? ? ? 0 58 15B 1H23 . H 0 ? ? ? 0 59 15B 2H23 . H 0 ? ? ? 0 60 15B 1H24 . H 0 ? ? ? 0 61 15B 2H24 . H 0 ? ? ? 0 62 15B 1H26 . H 0 ? ? ? 0 63 15B 2H26 . H 0 ? ? ? 0 64 15B 1H27 . H 0 ? ? ? 0 65 15B 2H27 . H 0 ? ? ? 0 66 15B 1H28 . H 0 ? ? ? 0 67 15B 2H28 . H 0 ? ? ? 0 68 15B 1H35 . H 0 ? ? ? 0 69 15B 2H35 . H 0 ? ? ? 0 70 15B 1H36 . H 0 ? ? ? 0 71 15B 2H36 . H 0 ? ? ? 0 72 15B 1H37 . H 0 ? ? ? 0 73 15B 2H37 . H 0 ? ? ? 0 74 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 15B C1 O1 SING 1 15B C1 C2 SING 2 15B C1 O5 SING 3 15B C1 H1 SING 4 15B O1 C7 SING 5 15B C7 C8 DOUB 6 15B C7 C12 SING 7 15B C8 C9 SING 8 15B C8 H8 SING 9 15B C9 N14 SING 10 15B C9 C10 DOUB 11 15B N14 O15 SING 12 15B N14 O16 DOUB 13 15B C10 C11 SING 14 15B C10 H10 SING 15 15B C11 C12 DOUB 16 15B C11 C13 SING 17 15B C12 H12 SING 18 15B C13 N18 SING 19 15B C13 O17 DOUB 20 15B N18 C19 SING 21 15B N18 H18 SING 22 15B C19 C20 SING 23 15B C19 1H19 SING 24 15B C19 2H19 SING 25 15B C20 C21 SING 26 15B C20 1H20 SING 27 15B C20 2H20 SING 28 15B C21 N22 SING 29 15B C21 1H21 SING 30 15B C21 2H21 SING 31 15B N22 C23 SING 32 15B N22 C27 SING 33 15B C23 C24 SING 34 15B C23 1H23 SING 35 15B C23 2H23 SING 36 15B C24 N25 SING 37 15B C24 1H24 SING 38 15B C24 2H24 SING 39 15B N25 C28 SING 40 15B N25 C26 SING 41 15B C28 C35 SING 42 15B C28 1H28 SING 43 15B C28 2H28 SING 44 15B C35 C36 SING 45 15B C35 1H35 SING 46 15B C35 2H35 SING 47 15B C36 N37 SING 48 15B C36 1H36 SING 49 15B C36 2H36 SING 50 15B N37 1H37 SING 51 15B N37 2H37 SING 52 15B C26 C27 SING 53 15B C26 1H26 SING 54 15B C26 2H26 SING 55 15B C27 1H27 SING 56 15B C27 2H27 SING 57 15B C2 O2 SING 58 15B C2 C3 SING 59 15B C2 H2 SING 60 15B O2 HO2 SING 61 15B C3 O3 SING 62 15B C3 C4 SING 63 15B C3 H3 SING 64 15B O3 HO3 SING 65 15B C4 O4 SING 66 15B C4 C5 SING 67 15B C4 H4 SING 68 15B O4 HO4 SING 69 15B C5 C6 SING 70 15B C5 O5 SING 71 15B C5 H5 SING 72 15B C6 O6 SING 73 15B C6 1H6 SING 74 15B C6 2H6 SING 75 15B O6 HO6 SING 76 # data_15M # _chem_comp.id 15M _chem_comp.name ;(5Z)-7-{(1R,2R,3R,5S)-3,5-DIHYDROXY-2-[(1E,3S)-3-HYDROXY-5-PHENYLPENT-1-ENYL]CYCLOPENTYL}-N-ETHYLHEPT-5-ENAMIDE ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C25 H37 N1 O4' _chem_comp.pdbx_synonyms BIMATOPROST _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 415.572 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 15M C1 . C 0 25.446 -11.684 37.454 1 1 15M C2 . C 0 24.088 -11.116 37.941 1 2 15M C3 . C 0 22.959 -12.097 37.567 1 3 15M C4 . C 0 21.558 -11.450 37.729 1 4 15M C5 . C 0 21.191 -11.160 39.160 1 5 15M C6 . C 0 20.785 -12.102 40.067 1 6 15M C7 . C 0 20.668 -13.573 39.742 1 7 15M C8 . C 0 19.239 -14.207 39.877 1 8 15M C9 . C 0 18.708 -14.408 41.322 1 9 15M C10 . C 0 17.281 -13.829 41.365 1 10 15M C11 . C 0 16.855 -13.587 39.914 1 11 15M C12 . C 0 18.153 -13.416 39.118 1 12 15M C13 . C 0 18.000 -13.960 37.753 1 13 15M C14 . C 0 17.830 -13.138 36.718 1 14 15M C15 . C 0 17.664 -13.698 35.352 1 15 15M C16 . C 0 18.632 -13.002 34.391 1 16 15M C17 . C 0 20.069 -13.548 34.571 1 17 15M C18 . C 0 20.947 -13.043 33.466 1 18 15M C19 . C 0 21.402 -11.689 33.466 1 19 15M C20 . C 0 22.227 -11.208 32.417 1 20 15M C21 . C 0 22.603 -12.086 31.350 1 21 15M C22 . C 0 22.156 -13.440 31.337 1 22 15M C23 . C 0 21.329 -13.920 32.398 1 23 15M C24 . C 0 27.183 -14.395 36.672 1 24 15M C25 . C 0 27.165 -13.276 37.733 1 25 15M N . N 0 25.995 -12.736 38.107 1 26 15M O1 . O 0 26.046 -11.145 36.420 1 27 15M O9 . O 0 19.494 -13.740 42.270 1 28 15M O11 . O 0 16.089 -12.413 39.822 1 29 15M O15 . O 0 16.342 -13.489 34.899 1 30 15M 1H24 . H 0 ? ? ? 0 31 15M 2H24 . H 0 ? ? ? 0 32 15M 3H24 . H 0 ? ? ? 0 33 15M 1H25 . H 0 ? ? ? 0 34 15M 2H25 . H 0 ? ? ? 0 35 15M HN . H 0 ? ? ? 1 36 15M 1H2 . H 0 ? ? ? 0 37 15M 2H2 . H 0 ? ? ? 0 38 15M 1H3 . H 0 ? ? ? 0 39 15M 2H3 . H 0 ? ? ? 0 40 15M 1H4 . H 0 ? ? ? 0 41 15M 2H4 . H 0 ? ? ? 0 42 15M H5 . H 0 ? ? ? 1 43 15M H6 . H 0 ? ? ? 1 44 15M 1H7 . H 0 ? ? ? 0 45 15M 2H7 . H 0 ? ? ? 0 46 15M H8 . H 0 ? ? ? 1 47 15M H9 . H 0 ? ? ? 1 48 15M HO9 . H 0 ? ? ? 1 49 15M 1H10 . H 0 ? ? ? 0 50 15M 2H10 . H 0 ? ? ? 0 51 15M H11 . H 0 ? ? ? 1 52 15M H1 . H 0 ? ? ? 1 53 15M H12 . H 0 ? ? ? 1 54 15M H13 . H 0 ? ? ? 1 55 15M H14 . H 0 ? ? ? 1 56 15M H15 . H 0 ? ? ? 1 57 15M H2 . H 0 ? ? ? 1 58 15M 1H16 . H 0 ? ? ? 0 59 15M 2H16 . H 0 ? ? ? 0 60 15M 1H17 . H 0 ? ? ? 0 61 15M 2H17 . H 0 ? ? ? 0 62 15M H23 . H 0 ? ? ? 1 63 15M H22 . H 0 ? ? ? 1 64 15M H21 . H 0 ? ? ? 1 65 15M H20 . H 0 ? ? ? 1 66 15M H19 . H 0 ? ? ? 1 67 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 15M C1 N SING 1 15M C1 O1 DOUB 2 15M C1 C2 SING 3 15M C2 C3 SING 4 15M C2 1H2 SING 5 15M C2 2H2 SING 6 15M C3 C4 SING 7 15M C3 1H3 SING 8 15M C3 2H3 SING 9 15M C4 C5 SING 10 15M C4 1H4 SING 11 15M C4 2H4 SING 12 15M C5 C6 DOUB 13 15M C5 H5 SING 14 15M C6 C7 SING 15 15M C6 H6 SING 16 15M C7 C8 SING 17 15M C7 1H7 SING 18 15M C7 2H7 SING 19 15M C8 C9 SING 20 15M C8 C12 SING 21 15M C8 H8 SING 22 15M C9 O9 SING 23 15M C9 C10 SING 24 15M C9 H9 SING 25 15M C10 C11 SING 26 15M C10 1H10 SING 27 15M C10 2H10 SING 28 15M C11 O11 SING 29 15M C11 C12 SING 30 15M C11 H11 SING 31 15M C12 C13 SING 32 15M C12 H12 SING 33 15M C13 C14 DOUB 34 15M C13 H13 SING 35 15M C14 C15 SING 36 15M C14 H14 SING 37 15M C15 O15 SING 38 15M C15 C16 SING 39 15M C15 H15 SING 40 15M C16 C17 SING 41 15M C16 1H16 SING 42 15M C16 2H16 SING 43 15M C17 C18 SING 44 15M C17 1H17 SING 45 15M C17 2H17 SING 46 15M C18 C23 DOUB 47 15M C18 C19 SING 48 15M C19 C20 DOUB 49 15M C19 H19 SING 50 15M C20 C21 SING 51 15M C20 H20 SING 52 15M C21 C22 DOUB 53 15M C21 H21 SING 54 15M C22 C23 SING 55 15M C22 H22 SING 56 15M C23 H23 SING 57 15M C24 C25 SING 58 15M C24 1H24 SING 59 15M C24 2H24 SING 60 15M C24 3H24 SING 61 15M C25 N SING 62 15M C25 1H25 SING 63 15M C25 2H25 SING 64 15M N HN SING 65 15M O9 HO9 SING 66 15M O11 H1 SING 67 15M O15 H2 SING 68 # data_15P # _chem_comp.id 15P _chem_comp.name 'POLYETHYLENE GLYCOL (N=34)' _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C69 H140 O35' _chem_comp.pdbx_synonyms 'PEG 1500' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 1529.844 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 15P OXT . O 0 ? ? ? 1 1 15P C1 . C 0 ? ? ? 1 2 15P C2 . C 0 ? ? ? 1 3 15P O1 . O 0 ? ? ? 1 4 15P C3 . C 0 ? ? ? 1 5 15P C4 . C 0 ? ? ? 1 6 15P O2 . O 0 ? ? ? 1 7 15P C5 . C 0 ? ? ? 1 8 15P C6 . C 0 ? ? ? 1 9 15P O3 . O 0 ? ? ? 1 10 15P C7 . C 0 ? ? ? 1 11 15P C8 . C 0 ? ? ? 1 12 15P O4 . O 0 ? ? ? 1 13 15P C9 . C 0 ? ? ? 1 14 15P C10 . C 0 ? ? ? 1 15 15P O5 . O 0 ? ? ? 1 16 15P C11 . C 0 ? ? ? 1 17 15P C12 . C 0 ? ? ? 1 18 15P O6 . O 0 ? ? ? 1 19 15P C13 . C 0 ? ? ? 1 20 15P C14 . C 0 ? ? ? 1 21 15P O7 . O 0 ? ? ? 1 22 15P C15 . C 0 ? ? ? 1 23 15P C16 . C 0 ? ? ? 1 24 15P O8 . O 0 ? ? ? 1 25 15P C17 . C 0 ? ? ? 1 26 15P C18 . C 0 ? ? ? 1 27 15P O9 . O 0 ? ? ? 1 28 15P C19 . C 0 ? ? ? 1 29 15P C20 . C 0 ? ? ? 1 30 15P O10 . O 0 ? ? ? 1 31 15P C21 . C 0 ? ? ? 1 32 15P C22 . C 0 ? ? ? 1 33 15P O11 . O 0 ? ? ? 1 34 15P C23 . C 0 ? ? ? 1 35 15P C24 . C 0 ? ? ? 1 36 15P O12 . O 0 ? ? ? 1 37 15P C25 . C 0 ? ? ? 1 38 15P C26 . C 0 ? ? ? 1 39 15P O13 . O 0 ? ? ? 1 40 15P C27 . C 0 ? ? ? 1 41 15P C28 . C 0 ? ? ? 1 42 15P O14 . O 0 ? ? ? 1 43 15P C29 . C 0 ? ? ? 1 44 15P C30 . C 0 ? ? ? 1 45 15P O15 . O 0 ? ? ? 1 46 15P C31 . C 0 ? ? ? 1 47 15P C32 . C 0 ? ? ? 1 48 15P O16 . O 0 ? ? ? 1 49 15P C33 . C 0 ? ? ? 1 50 15P C34 . C 0 ? ? ? 1 51 15P O17 . O 0 ? ? ? 1 52 15P C35 . C 0 ? ? ? 1 53 15P C36 . C 0 ? ? ? 1 54 15P O18 . O 0 ? ? ? 1 55 15P C37 . C 0 ? ? ? 1 56 15P C38 . C 0 ? ? ? 1 57 15P O19 . O 0 ? ? ? 1 58 15P C39 . C 0 ? ? ? 1 59 15P C40 . C 0 ? ? ? 1 60 15P O20 . O 0 ? ? ? 1 61 15P C41 . C 0 ? ? ? 1 62 15P C42 . C 0 ? ? ? 1 63 15P O21 . O 0 ? ? ? 1 64 15P C43 . C 0 ? ? ? 1 65 15P C44 . C 0 ? ? ? 1 66 15P O22 . O 0 ? ? ? 1 67 15P C45 . C 0 ? ? ? 1 68 15P C46 . C 0 ? ? ? 1 69 15P O23 . O 0 ? ? ? 1 70 15P C47 . C 0 ? ? ? 1 71 15P C48 . C 0 ? ? ? 1 72 15P O24 . O 0 ? ? ? 1 73 15P C49 . C 0 ? ? ? 1 74 15P C50 . C 0 ? ? ? 1 75 15P O25 . O 0 ? ? ? 1 76 15P C51 . C 0 ? ? ? 1 77 15P C52 . C 0 ? ? ? 1 78 15P O26 . O 0 ? ? ? 1 79 15P C53 . C 0 ? ? ? 1 80 15P C54 . C 0 ? ? ? 1 81 15P O27 . O 0 ? ? ? 1 82 15P C55 . C 0 ? ? ? 1 83 15P C56 . C 0 ? ? ? 1 84 15P O28 . O 0 ? ? ? 1 85 15P C57 . C 0 ? ? ? 1 86 15P C58 . C 0 ? ? ? 1 87 15P O29 . O 0 ? ? ? 1 88 15P C59 . C 0 ? ? ? 1 89 15P C60 . C 0 ? ? ? 1 90 15P O30 . O 0 ? ? ? 1 91 15P C61 . C 0 ? ? ? 1 92 15P C62 . C 0 ? ? ? 1 93 15P O31 . O 0 ? ? ? 1 94 15P C63 . C 0 ? ? ? 1 95 15P C64 . C 0 ? ? ? 1 96 15P O32 . O 0 ? ? ? 1 97 15P C65 . C 0 ? ? ? 1 98 15P C66 . C 0 ? ? ? 1 99 15P O33 . O 0 ? ? ? 1 100 15P C67 . C 0 ? ? ? 1 101 15P C68 . C 0 ? ? ? 1 102 15P O34 . O 0 ? ? ? 1 103 15P CM . C 0 ? ? ? 1 104 15P HXT . H 0 ? ? ? 1 105 15P H11 . H 0 ? ? ? 1 106 15P H21 . H 0 ? ? ? 1 107 15P H12 . H 0 ? ? ? 1 108 15P H22 . H 0 ? ? ? 1 109 15P H13 . H 0 ? ? ? 1 110 15P H23 . H 0 ? ? ? 1 111 15P H14 . H 0 ? ? ? 1 112 15P H24 . H 0 ? ? ? 1 113 15P H15 . H 0 ? ? ? 1 114 15P H25 . H 0 ? ? ? 1 115 15P H16 . H 0 ? ? ? 1 116 15P H26 . H 0 ? ? ? 1 117 15P H17 . H 0 ? ? ? 1 118 15P H27 . H 0 ? ? ? 1 119 15P H18 . H 0 ? ? ? 1 120 15P H28 . H 0 ? ? ? 1 121 15P H19 . H 0 ? ? ? 1 122 15P H29 . H 0 ? ? ? 1 123 15P 1H10 . H 0 ? ? ? 0 124 15P 2H10 . H 0 ? ? ? 0 125 15P 1H11 . H 0 ? ? ? 0 126 15P 2H11 . H 0 ? ? ? 0 127 15P 1H12 . H 0 ? ? ? 0 128 15P 2H12 . H 0 ? ? ? 0 129 15P 1H13 . H 0 ? ? ? 0 130 15P 2H13 . H 0 ? ? ? 0 131 15P 1H14 . H 0 ? ? ? 0 132 15P 2H14 . H 0 ? ? ? 0 133 15P 1H15 . H 0 ? ? ? 0 134 15P 2H15 . H 0 ? ? ? 0 135 15P 1H16 . H 0 ? ? ? 0 136 15P 2H16 . H 0 ? ? ? 0 137 15P 1H17 . H 0 ? ? ? 0 138 15P 2H17 . H 0 ? ? ? 0 139 15P 1H18 . H 0 ? ? ? 0 140 15P 2H18 . H 0 ? ? ? 0 141 15P 1H19 . H 0 ? ? ? 0 142 15P 2H19 . H 0 ? ? ? 0 143 15P 1H20 . H 0 ? ? ? 0 144 15P 2H20 . H 0 ? ? ? 0 145 15P 1H21 . H 0 ? ? ? 0 146 15P 2H21 . H 0 ? ? ? 0 147 15P 1H22 . H 0 ? ? ? 0 148 15P 2H22 . H 0 ? ? ? 0 149 15P 1H23 . H 0 ? ? ? 0 150 15P 2H23 . H 0 ? ? ? 0 151 15P 1H24 . H 0 ? ? ? 0 152 15P 2H24 . H 0 ? ? ? 0 153 15P 1H25 . H 0 ? ? ? 0 154 15P 2H25 . H 0 ? ? ? 0 155 15P 1H26 . H 0 ? ? ? 0 156 15P 2H26 . H 0 ? ? ? 0 157 15P 1H27 . H 0 ? ? ? 0 158 15P 2H27 . H 0 ? ? ? 0 159 15P 1H28 . H 0 ? ? ? 0 160 15P 2H28 . H 0 ? ? ? 0 161 15P 1H29 . H 0 ? ? ? 0 162 15P 2H29 . H 0 ? ? ? 0 163 15P 1H30 . H 0 ? ? ? 0 164 15P 2H30 . H 0 ? ? ? 0 165 15P 1H31 . H 0 ? ? ? 0 166 15P 2H31 . H 0 ? ? ? 0 167 15P 1H32 . H 0 ? ? ? 0 168 15P 2H32 . H 0 ? ? ? 0 169 15P 1H33 . H 0 ? ? ? 0 170 15P 2H33 . H 0 ? ? ? 0 171 15P 1H34 . H 0 ? ? ? 0 172 15P 2H34 . H 0 ? ? ? 0 173 15P 1H35 . H 0 ? ? ? 0 174 15P 2H35 . H 0 ? ? ? 0 175 15P 1H36 . H 0 ? ? ? 0 176 15P 2H36 . H 0 ? ? ? 0 177 15P 1H37 . H 0 ? ? ? 0 178 15P 2H37 . H 0 ? ? ? 0 179 15P 1H38 . H 0 ? ? ? 0 180 15P 2H38 . H 0 ? ? ? 0 181 15P 1H39 . H 0 ? ? ? 0 182 15P 2H39 . H 0 ? ? ? 0 183 15P 1H40 . H 0 ? ? ? 0 184 15P 2H40 . H 0 ? ? ? 0 185 15P 1H41 . H 0 ? ? ? 0 186 15P 2H41 . H 0 ? ? ? 0 187 15P 1H42 . H 0 ? ? ? 0 188 15P 2H42 . H 0 ? ? ? 0 189 15P 1H43 . H 0 ? ? ? 0 190 15P 2H43 . H 0 ? ? ? 0 191 15P 1H44 . H 0 ? ? ? 0 192 15P 2H44 . H 0 ? ? ? 0 193 15P 1H45 . H 0 ? ? ? 0 194 15P 2H45 . H 0 ? ? ? 0 195 15P 1H46 . H 0 ? ? ? 0 196 15P 2H46 . H 0 ? ? ? 0 197 15P 1H47 . H 0 ? ? ? 0 198 15P 2H47 . H 0 ? ? ? 0 199 15P 1H48 . H 0 ? ? ? 0 200 15P 2H48 . H 0 ? ? ? 0 201 15P 1H49 . H 0 ? ? ? 0 202 15P 2H49 . H 0 ? ? ? 0 203 15P 1H50 . H 0 ? ? ? 0 204 15P 2H50 . H 0 ? ? ? 0 205 15P 1H51 . H 0 ? ? ? 0 206 15P 2H51 . H 0 ? ? ? 0 207 15P 1H52 . H 0 ? ? ? 0 208 15P 2H52 . H 0 ? ? ? 0 209 15P 1H53 . H 0 ? ? ? 0 210 15P 2H53 . H 0 ? ? ? 0 211 15P 1H54 . H 0 ? ? ? 0 212 15P 2H54 . H 0 ? ? ? 0 213 15P 1H55 . H 0 ? ? ? 0 214 15P 2H55 . H 0 ? ? ? 0 215 15P 1H56 . H 0 ? ? ? 0 216 15P 2H56 . H 0 ? ? ? 0 217 15P 1H57 . H 0 ? ? ? 0 218 15P 2H57 . H 0 ? ? ? 0 219 15P 1H58 . H 0 ? ? ? 0 220 15P 2H58 . H 0 ? ? ? 0 221 15P 1H59 . H 0 ? ? ? 0 222 15P 2H59 . H 0 ? ? ? 0 223 15P 1H60 . H 0 ? ? ? 0 224 15P 2H60 . H 0 ? ? ? 0 225 15P 1H61 . H 0 ? ? ? 0 226 15P 2H61 . H 0 ? ? ? 0 227 15P 1H62 . H 0 ? ? ? 0 228 15P 2H62 . H 0 ? ? ? 0 229 15P 1H63 . H 0 ? ? ? 0 230 15P 2H63 . H 0 ? ? ? 0 231 15P 1H64 . H 0 ? ? ? 0 232 15P 2H64 . H 0 ? ? ? 0 233 15P 1H65 . H 0 ? ? ? 0 234 15P 2H65 . H 0 ? ? ? 0 235 15P 1H66 . H 0 ? ? ? 0 236 15P 2H66 . H 0 ? ? ? 0 237 15P 1H67 . H 0 ? ? ? 0 238 15P 2H67 . H 0 ? ? ? 0 239 15P 1H68 . H 0 ? ? ? 0 240 15P 2H68 . H 0 ? ? ? 0 241 15P 1HCM . H 0 ? ? ? 0 242 15P 2HCM . H 0 ? ? ? 0 243 15P 3HCM . H 0 ? ? ? 0 244 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 15P OXT C1 SING 1 15P OXT HXT SING 2 15P C1 C2 SING 3 15P C1 H11 SING 4 15P C1 H21 SING 5 15P C2 O1 SING 6 15P C2 H12 SING 7 15P C2 H22 SING 8 15P O1 C3 SING 9 15P C3 C4 SING 10 15P C3 H13 SING 11 15P C3 H23 SING 12 15P C4 O2 SING 13 15P C4 H14 SING 14 15P C4 H24 SING 15 15P O2 C5 SING 16 15P C5 C6 SING 17 15P C5 H15 SING 18 15P C5 H25 SING 19 15P C6 O3 SING 20 15P C6 H16 SING 21 15P C6 H26 SING 22 15P O3 C7 SING 23 15P C7 C8 SING 24 15P C7 H17 SING 25 15P C7 H27 SING 26 15P C8 O4 SING 27 15P C8 H18 SING 28 15P C8 H28 SING 29 15P O4 C9 SING 30 15P C9 C10 SING 31 15P C9 H19 SING 32 15P C9 H29 SING 33 15P C10 O5 SING 34 15P C10 1H10 SING 35 15P C10 2H10 SING 36 15P O5 C11 SING 37 15P C11 C12 SING 38 15P C11 1H11 SING 39 15P C11 2H11 SING 40 15P C12 O6 SING 41 15P C12 1H12 SING 42 15P C12 2H12 SING 43 15P O6 C13 SING 44 15P C13 C14 SING 45 15P C13 1H13 SING 46 15P C13 2H13 SING 47 15P C14 O7 SING 48 15P C14 1H14 SING 49 15P C14 2H14 SING 50 15P O7 C15 SING 51 15P C15 C16 SING 52 15P C15 1H15 SING 53 15P C15 2H15 SING 54 15P C16 O8 SING 55 15P C16 1H16 SING 56 15P C16 2H16 SING 57 15P O8 C17 SING 58 15P C17 C18 SING 59 15P C17 1H17 SING 60 15P C17 2H17 SING 61 15P C18 O9 SING 62 15P C18 1H18 SING 63 15P C18 2H18 SING 64 15P O9 C19 SING 65 15P C19 C20 SING 66 15P C19 1H19 SING 67 15P C19 2H19 SING 68 15P C20 O10 SING 69 15P C20 1H20 SING 70 15P C20 2H20 SING 71 15P O10 C21 SING 72 15P C21 C22 SING 73 15P C21 1H21 SING 74 15P C21 2H21 SING 75 15P C22 O11 SING 76 15P C22 1H22 SING 77 15P C22 2H22 SING 78 15P O11 C23 SING 79 15P C23 C24 SING 80 15P C23 1H23 SING 81 15P C23 2H23 SING 82 15P C24 O12 SING 83 15P C24 1H24 SING 84 15P C24 2H24 SING 85 15P O12 C25 SING 86 15P C25 C26 SING 87 15P C25 1H25 SING 88 15P C25 2H25 SING 89 15P C26 O13 SING 90 15P C26 1H26 SING 91 15P C26 2H26 SING 92 15P O13 C27 SING 93 15P C27 C28 SING 94 15P C27 1H27 SING 95 15P C27 2H27 SING 96 15P C28 O14 SING 97 15P C28 1H28 SING 98 15P C28 2H28 SING 99 15P O14 C29 SING 100 15P C29 C30 SING 101 15P C29 1H29 SING 102 15P C29 2H29 SING 103 15P C30 O15 SING 104 15P C30 1H30 SING 105 15P C30 2H30 SING 106 15P O15 C31 SING 107 15P C31 C32 SING 108 15P C31 1H31 SING 109 15P C31 2H31 SING 110 15P C32 O16 SING 111 15P C32 1H32 SING 112 15P C32 2H32 SING 113 15P O16 C33 SING 114 15P C33 C34 SING 115 15P C33 1H33 SING 116 15P C33 2H33 SING 117 15P C34 O17 SING 118 15P C34 1H34 SING 119 15P C34 2H34 SING 120 15P O17 C35 SING 121 15P C35 C36 SING 122 15P C35 1H35 SING 123 15P C35 2H35 SING 124 15P C36 O18 SING 125 15P C36 1H36 SING 126 15P C36 2H36 SING 127 15P O18 C37 SING 128 15P C37 C38 SING 129 15P C37 1H37 SING 130 15P C37 2H37 SING 131 15P C38 O19 SING 132 15P C38 1H38 SING 133 15P C38 2H38 SING 134 15P O19 C39 SING 135 15P C39 C40 SING 136 15P C39 1H39 SING 137 15P C39 2H39 SING 138 15P C40 O20 SING 139 15P C40 1H40 SING 140 15P C40 2H40 SING 141 15P O20 C41 SING 142 15P C41 C42 SING 143 15P C41 1H41 SING 144 15P C41 2H41 SING 145 15P C42 O21 SING 146 15P C42 1H42 SING 147 15P C42 2H42 SING 148 15P O21 C43 SING 149 15P C43 C44 SING 150 15P C43 1H43 SING 151 15P C43 2H43 SING 152 15P C44 O22 SING 153 15P C44 1H44 SING 154 15P C44 2H44 SING 155 15P O22 C45 SING 156 15P C45 C46 SING 157 15P C45 1H45 SING 158 15P C45 2H45 SING 159 15P C46 O23 SING 160 15P C46 1H46 SING 161 15P C46 2H46 SING 162 15P O23 C47 SING 163 15P C47 C48 SING 164 15P C47 1H47 SING 165 15P C47 2H47 SING 166 15P C48 O24 SING 167 15P C48 1H48 SING 168 15P C48 2H48 SING 169 15P O24 C49 SING 170 15P C49 C50 SING 171 15P C49 1H49 SING 172 15P C49 2H49 SING 173 15P C50 O25 SING 174 15P C50 1H50 SING 175 15P C50 2H50 SING 176 15P O25 C51 SING 177 15P C51 C52 SING 178 15P C51 1H51 SING 179 15P C51 2H51 SING 180 15P C52 O26 SING 181 15P C52 1H52 SING 182 15P C52 2H52 SING 183 15P O26 C53 SING 184 15P C53 C54 SING 185 15P C53 1H53 SING 186 15P C53 2H53 SING 187 15P C54 O27 SING 188 15P C54 1H54 SING 189 15P C54 2H54 SING 190 15P O27 C55 SING 191 15P C55 C56 SING 192 15P C55 1H55 SING 193 15P C55 2H55 SING 194 15P C56 O28 SING 195 15P C56 1H56 SING 196 15P C56 2H56 SING 197 15P O28 C57 SING 198 15P C57 C58 SING 199 15P C57 1H57 SING 200 15P C57 2H57 SING 201 15P C58 O29 SING 202 15P C58 1H58 SING 203 15P C58 2H58 SING 204 15P O29 C59 SING 205 15P C59 C60 SING 206 15P C59 1H59 SING 207 15P C59 2H59 SING 208 15P C60 O30 SING 209 15P C60 1H60 SING 210 15P C60 2H60 SING 211 15P O30 C61 SING 212 15P C61 C62 SING 213 15P C61 1H61 SING 214 15P C61 2H61 SING 215 15P C62 O31 SING 216 15P C62 1H62 SING 217 15P C62 2H62 SING 218 15P O31 C63 SING 219 15P C63 C64 SING 220 15P C63 1H63 SING 221 15P C63 2H63 SING 222 15P C64 O32 SING 223 15P C64 1H64 SING 224 15P C64 2H64 SING 225 15P O32 C65 SING 226 15P C65 C66 SING 227 15P C65 1H65 SING 228 15P C65 2H65 SING 229 15P C66 O33 SING 230 15P C66 1H66 SING 231 15P C66 2H66 SING 232 15P O33 C67 SING 233 15P C67 C68 SING 234 15P C67 1H67 SING 235 15P C67 2H67 SING 236 15P C68 O34 SING 237 15P C68 1H68 SING 238 15P C68 2H68 SING 239 15P O34 CM SING 240 15P CM 1HCM SING 241 15P CM 2HCM SING 242 15P CM 3HCM SING 243 # data_160 # _chem_comp.id 160 _chem_comp.name ;3-(3-{2-[(5-METHANESULFONYL-THIOPHENE-2-CARBONYL)-AMINO]-ETHYLDISULFANYLMETHYL}- BENZENESULFONYLAMINO)-4-OXO-PENTANOIC ACID ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C20 H24 N2 O8 S5' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 580.718 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 160 O35 . O 0 -10.368 33.199 -10.170 1 1 160 C18 . C 0 -9.190 33.431 -10.384 1 2 160 C19 . C 0 -8.735 34.848 -10.460 1 3 160 S20 . S 0 -10.018 35.954 -10.320 1 4 160 C21 . C 0 -8.851 37.143 -10.473 1 5 160 S24 . S 0 -9.331 38.825 -10.434 1 6 160 O33 . O 0 -8.231 39.587 -9.809 1 7 160 O34 . O 0 -9.571 39.309 -11.807 1 8 160 C25 . C 0 -10.824 39.006 -9.485 1 9 160 C22 . C 0 -7.527 36.779 -10.630 1 10 160 C23 . C 0 -7.461 35.396 -10.621 1 11 160 N17 . N 0 -8.326 32.435 -10.547 1 12 160 C16 . C 0 -8.826 31.114 -10.887 1 13 160 C15 . C 0 -9.007 30.229 -9.659 1 14 160 S14 . S 0 -7.381 29.840 -8.995 1 15 160 S13 . S 0 -7.533 28.076 -8.014 1 16 160 C12 . C 0 -6.512 28.333 -6.541 1 17 160 C8 . C 0 -6.409 29.814 -6.236 1 18 160 C9 . C 0 -7.498 30.506 -5.711 1 19 160 C10 . C 0 -7.388 31.870 -5.433 1 20 160 C11 . C 0 -6.192 32.548 -5.684 1 21 160 C7 . C 0 -5.220 30.492 -6.482 1 22 160 C6 . C 0 -5.111 31.853 -6.212 1 23 160 S5 . S 0 -3.624 32.663 -6.526 1 24 160 O27 . O 0 -3.898 33.996 -7.116 1 25 160 O28 . O 0 -2.795 31.852 -7.448 1 26 160 N4 . N 0 -2.792 32.838 -5.044 1 27 160 C3 . C 0 -1.472 32.300 -4.942 1 28 160 C2 . C 0 -1.428 31.271 -3.857 1 29 160 O26 . O 0 -0.555 31.335 -3.013 1 30 160 C1 . C 0 -2.462 30.184 -3.836 1 31 160 C29 . C 0 -0.558 33.461 -4.593 1 32 160 C30 . C 0 -0.005 34.106 -5.839 1 33 160 O31 . O 0 0.270 33.423 -6.797 1 34 160 O32 . O 0 0.212 35.420 -5.892 1 35 160 1H1 . H 0 ? ? ? 0 36 160 2H1 . H 0 ? ? ? 0 37 160 3H1 . H 0 ? ? ? 0 38 160 H3 . H 0 ? ? ? 1 39 160 H4 . H 0 ? ? ? 1 40 160 H7 . H 0 ? ? ? 1 41 160 H9 . H 0 ? ? ? 1 42 160 H10 . H 0 ? ? ? 1 43 160 H11 . H 0 ? ? ? 1 44 160 1H12 . H 0 ? ? ? 0 45 160 2H12 . H 0 ? ? ? 0 46 160 1H15 . H 0 ? ? ? 0 47 160 2H15 . H 0 ? ? ? 0 48 160 1H16 . H 0 ? ? ? 0 49 160 2H16 . H 0 ? ? ? 0 50 160 H17 . H 0 ? ? ? 1 51 160 H22 . H 0 ? ? ? 1 52 160 H23 . H 0 ? ? ? 1 53 160 1H25 . H 0 ? ? ? 0 54 160 2H25 . H 0 ? ? ? 0 55 160 3H25 . H 0 ? ? ? 0 56 160 1H29 . H 0 ? ? ? 0 57 160 2H29 . H 0 ? ? ? 0 58 160 H31 . H 0 ? ? ? 1 59 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 160 O35 C18 DOUB 1 160 C18 C19 SING 2 160 C18 N17 SING 3 160 C19 S20 SING 4 160 C19 C23 DOUB 5 160 S20 C21 SING 6 160 C21 S24 SING 7 160 C21 C22 DOUB 8 160 S24 O33 DOUB 9 160 S24 O34 DOUB 10 160 S24 C25 SING 11 160 C25 1H25 SING 12 160 C25 2H25 SING 13 160 C25 3H25 SING 14 160 C22 C23 SING 15 160 C22 H22 SING 16 160 C23 H23 SING 17 160 N17 C16 SING 18 160 N17 H17 SING 19 160 C16 C15 SING 20 160 C16 1H16 SING 21 160 C16 2H16 SING 22 160 C15 S14 SING 23 160 C15 1H15 SING 24 160 C15 2H15 SING 25 160 S14 S13 SING 26 160 S13 C12 SING 27 160 C12 C8 SING 28 160 C12 1H12 SING 29 160 C12 2H12 SING 30 160 C8 C9 AROM 31 160 C8 C7 AROM 32 160 C9 C10 AROM 33 160 C9 H9 SING 34 160 C10 C11 AROM 35 160 C10 H10 SING 36 160 C11 C6 AROM 37 160 C11 H11 SING 38 160 C7 C6 AROM 39 160 C7 H7 SING 40 160 C6 S5 SING 41 160 S5 O27 DOUB 42 160 S5 O28 DOUB 43 160 S5 N4 SING 44 160 N4 C3 SING 45 160 N4 H4 SING 46 160 C3 C2 SING 47 160 C3 C29 SING 48 160 C3 H3 SING 49 160 C2 O26 DOUB 50 160 C2 C1 SING 51 160 C1 1H1 SING 52 160 C1 2H1 SING 53 160 C1 3H1 SING 54 160 C29 C30 SING 55 160 C29 1H29 SING 56 160 C29 2H29 SING 57 160 C30 O31 SING 58 160 C30 O32 DOUB 59 160 O31 H31 SING 60 # data_161 # _chem_comp.id 161 _chem_comp.name ;5-[4-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-BENZYLSULFAMOYL]-2-HYDROXY-BENZOIC ACID ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C20 H20 N2 O9 S1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 464.446 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 161 C1 . C 0 15.899 1.424 -5.004 1 1 161 C2 . C 0 16.621 0.241 -4.430 1 2 161 O24 . O 0 15.954 -0.679 -3.949 1 3 161 C3 . C 0 18.142 0.100 -4.525 1 4 161 C25 . C 0 18.774 -0.519 -3.288 1 5 161 C26 . C 0 20.007 -1.082 -3.527 1 6 161 O28 . O 0 20.335 -1.387 -4.674 1 7 161 O27 . O 0 20.812 -1.296 -2.627 1 8 161 N4 . N 0 18.869 1.322 -4.822 1 9 161 C5 . C 0 19.347 1.569 -6.044 1 10 161 O29 . O 0 18.946 0.918 -6.998 1 11 161 C6 . C 0 20.411 2.607 -6.263 1 12 161 C7 . C 0 20.829 3.462 -5.240 1 13 161 C8 . C 0 21.828 4.421 -5.423 1 14 161 C11 . C 0 20.999 2.683 -7.512 1 15 161 C10 . C 0 22.002 3.630 -7.705 1 16 161 C9 . C 0 22.441 4.478 -6.684 1 17 161 C12 . C 0 23.530 5.504 -6.949 1 18 161 N13 . N 0 24.741 4.734 -7.135 1 19 161 S14 . S 0 26.072 5.548 -7.829 1 20 161 O30 . O 0 27.247 4.698 -7.627 1 21 161 O31 . O 0 25.601 5.932 -9.181 1 22 161 C15 . C 0 26.295 6.966 -6.855 1 23 161 C16 . C 0 26.706 6.769 -5.544 1 24 161 C20 . C 0 26.052 8.236 -7.357 1 25 161 C19 . C 0 26.252 9.352 -6.540 1 26 161 C18 . C 0 26.683 9.213 -5.223 1 27 161 O23 . O 0 26.898 10.186 -4.468 1 28 161 C17 . C 0 26.901 7.867 -4.696 1 29 161 C21 . C 0 27.372 7.708 -3.290 1 30 161 O32 . O 0 27.583 6.564 -2.859 1 31 161 O22 . O 0 27.586 8.725 -2.613 1 32 161 1H1 . H 0 ? ? ? 0 33 161 2H1 . H 0 ? ? ? 0 34 161 3H1 . H 0 ? ? ? 0 35 161 H3 . H 0 ? ? ? 1 36 161 H4 . H 0 ? ? ? 1 37 161 H7 . H 0 ? ? ? 1 38 161 H8 . H 0 ? ? ? 1 39 161 H10 . H 0 ? ? ? 1 40 161 H11 . H 0 ? ? ? 1 41 161 1H12 . H 0 ? ? ? 0 42 161 2H12 . H 0 ? ? ? 0 43 161 H13 . H 0 ? ? ? 1 44 161 H16 . H 0 ? ? ? 1 45 161 H32 . H 0 ? ? ? 1 46 161 H23 . H 0 ? ? ? 1 47 161 H19 . H 0 ? ? ? 1 48 161 H20 . H 0 ? ? ? 1 49 161 1H25 . H 0 ? ? ? 0 50 161 2H25 . H 0 ? ? ? 0 51 161 H28 . H 0 ? ? ? 1 52 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 161 C1 C2 SING 1 161 C1 1H1 SING 2 161 C1 2H1 SING 3 161 C1 3H1 SING 4 161 C2 O24 DOUB 5 161 C2 C3 SING 6 161 C3 C25 SING 7 161 C3 N4 SING 8 161 C3 H3 SING 9 161 C25 C26 SING 10 161 C25 1H25 SING 11 161 C25 2H25 SING 12 161 C26 O28 SING 13 161 C26 O27 DOUB 14 161 O28 H28 SING 15 161 N4 C5 SING 16 161 N4 H4 SING 17 161 C5 O29 DOUB 18 161 C5 C6 SING 19 161 C6 C7 AROM 20 161 C6 C11 AROM 21 161 C7 C8 AROM 22 161 C7 H7 SING 23 161 C8 C9 AROM 24 161 C8 H8 SING 25 161 C11 C10 AROM 26 161 C11 H11 SING 27 161 C10 C9 AROM 28 161 C10 H10 SING 29 161 C9 C12 SING 30 161 C12 N13 SING 31 161 C12 1H12 SING 32 161 C12 2H12 SING 33 161 N13 S14 SING 34 161 N13 H13 SING 35 161 S14 O30 DOUB 36 161 S14 O31 DOUB 37 161 S14 C15 SING 38 161 C15 C16 AROM 39 161 C15 C20 AROM 40 161 C16 C17 AROM 41 161 C16 H16 SING 42 161 C20 C19 AROM 43 161 C20 H20 SING 44 161 C19 C18 AROM 45 161 C19 H19 SING 46 161 C18 O23 SING 47 161 C18 C17 AROM 48 161 O23 H23 SING 49 161 C17 C21 SING 50 161 C21 O32 SING 51 161 C21 O22 DOUB 52 161 O32 H32 SING 53 # data_162 # _chem_comp.id 162 _chem_comp.name ;(2-{2-[(5-CARBAMIMIDOYL-1-METHYL-1H-PYRROL-3-YLMETHYL)-CARBAMOYL]-PYRROL-1-YL} -1-CYCLOHEXYLMETHYL-2-OXO-ETHYLAMINO)-ACETIC ACID ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C23 H32 N6 O4' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 456.544 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 162 N . N 0 10.196 21.216 24.368 1 1 162 C . C 0 11.081 22.181 24.060 1 2 162 N1 . N 0 11.032 23.355 24.701 1 3 162 C1 . C 0 12.094 21.970 23.009 1 4 162 N2 . N 0 12.535 20.759 22.482 1 5 162 C2 . C 0 12.089 19.401 22.855 1 6 162 C3 . C 0 13.467 21.024 21.543 1 7 162 C4 . C 0 12.782 22.966 22.370 1 8 162 C5 . C 0 13.641 22.361 21.452 1 9 162 C6 . C 0 14.604 23.075 20.523 1 10 162 N3 . N 0 16.009 22.831 20.963 1 11 162 C7 . C 0 16.694 21.707 20.595 1 12 162 O . O 0 16.171 20.850 19.890 1 13 162 C8 . C 0 18.107 21.490 21.088 1 14 162 C9 . C 0 19.089 21.531 19.941 1 15 162 C10 . C 0 19.760 20.408 19.876 1 16 162 C11 . C 0 19.313 19.472 20.970 1 17 162 N4 . N 0 18.197 20.137 21.697 1 18 162 C12 . C 0 17.413 19.627 22.703 1 19 162 O1 . O 0 16.532 20.312 23.187 1 20 162 C13 . C 0 17.608 18.219 23.229 1 21 162 C14 . C 0 18.222 18.251 24.653 1 22 162 C15 . C 0 19.610 18.904 24.651 1 23 162 C16 . C 0 19.892 19.532 26.030 1 24 162 C17 . C 0 21.273 20.240 26.015 1 25 162 C18 . C 0 22.394 19.237 25.642 1 26 162 C19 . C 0 22.083 18.547 24.287 1 27 162 C20 . C 0 20.697 17.853 24.333 1 28 162 N5 . N 0 16.278 17.578 23.261 1 29 162 C21 . C 0 16.376 16.125 23.435 1 30 162 C22 . C 0 14.979 15.568 23.511 1 31 162 O2 . O 0 14.807 14.390 23.785 1 32 162 O3 . O 0 14.016 16.295 23.297 1 33 162 H . H 0 ? ? ? 1 34 162 1H1 . H 0 ? ? ? 0 35 162 2H1 . H 0 ? ? ? 0 36 162 1H2 . H 0 ? ? ? 0 37 162 2H2 . H 0 ? ? ? 0 38 162 3H2 . H 0 ? ? ? 0 39 162 H3 . H 0 ? ? ? 1 40 162 H4 . H 0 ? ? ? 1 41 162 1H6 . H 0 ? ? ? 0 42 162 2H6 . H 0 ? ? ? 0 43 162 HN3 . H 0 ? ? ? 1 44 162 H9 . H 0 ? ? ? 1 45 162 H10 . H 0 ? ? ? 1 46 162 H11 . H 0 ? ? ? 1 47 162 H13 . H 0 ? ? ? 1 48 162 1H14 . H 0 ? ? ? 0 49 162 2H14 . H 0 ? ? ? 0 50 162 H15 . H 0 ? ? ? 1 51 162 1H16 . H 0 ? ? ? 0 52 162 2H16 . H 0 ? ? ? 0 53 162 1H17 . H 0 ? ? ? 0 54 162 2H17 . H 0 ? ? ? 0 55 162 1H18 . H 0 ? ? ? 0 56 162 2H18 . H 0 ? ? ? 0 57 162 1H19 . H 0 ? ? ? 0 58 162 2H19 . H 0 ? ? ? 0 59 162 1H20 . H 0 ? ? ? 0 60 162 2H20 . H 0 ? ? ? 0 61 162 H5 . H 0 ? ? ? 1 62 162 1H21 . H 0 ? ? ? 0 63 162 2H21 . H 0 ? ? ? 0 64 162 HO2 . H 0 ? ? ? 1 65 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 162 N C DOUB 1 162 N H SING 2 162 C N1 SING 3 162 C C1 SING 4 162 N1 1H1 SING 5 162 N1 2H1 SING 6 162 C1 N2 SING 7 162 C1 C4 DOUB 8 162 N2 C2 SING 9 162 N2 C3 SING 10 162 C2 1H2 SING 11 162 C2 2H2 SING 12 162 C2 3H2 SING 13 162 C3 C5 DOUB 14 162 C3 H3 SING 15 162 C4 C5 SING 16 162 C4 H4 SING 17 162 C5 C6 SING 18 162 C6 N3 SING 19 162 C6 1H6 SING 20 162 C6 2H6 SING 21 162 N3 C7 SING 22 162 N3 HN3 SING 23 162 C7 O DOUB 24 162 C7 C8 SING 25 162 C8 C9 DOUB 26 162 C8 N4 SING 27 162 C9 C10 SING 28 162 C9 H9 SING 29 162 C10 C11 DOUB 30 162 C10 H10 SING 31 162 C11 N4 SING 32 162 C11 H11 SING 33 162 N4 C12 SING 34 162 C12 O1 DOUB 35 162 C12 C13 SING 36 162 C13 C14 SING 37 162 C13 N5 SING 38 162 C13 H13 SING 39 162 C14 C15 SING 40 162 C14 1H14 SING 41 162 C14 2H14 SING 42 162 C15 C16 SING 43 162 C15 C20 SING 44 162 C15 H15 SING 45 162 C16 C17 SING 46 162 C16 1H16 SING 47 162 C16 2H16 SING 48 162 C17 C18 SING 49 162 C17 1H17 SING 50 162 C17 2H17 SING 51 162 C18 C19 SING 52 162 C18 1H18 SING 53 162 C18 2H18 SING 54 162 C19 C20 SING 55 162 C19 1H19 SING 56 162 C19 2H19 SING 57 162 C20 1H20 SING 58 162 C20 2H20 SING 59 162 N5 C21 SING 60 162 N5 H5 SING 61 162 C21 C22 SING 62 162 C21 1H21 SING 63 162 C21 2H21 SING 64 162 C22 O2 SING 65 162 C22 O3 DOUB 66 162 O2 HO2 SING 67 # data_163 # _chem_comp.id 163 _chem_comp.name ;(2-{2-[(5-CARBAMIMIDOYL-1-METHYL-1H-PYRROL-2-YLMETHYL)-CARBAMOYL]-PYRROL-1-YL}- 1-CYCLOHEXYLMETHYL-2-OXO-ETHYLAMINO)-ACETIC ACID ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C23 H32 N6 O4' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 456.544 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 163 N . N 0 10.289 23.388 24.128 1 1 163 C . C 0 10.906 22.211 24.012 1 2 163 N1 . N 0 10.781 21.290 24.961 1 3 163 C1 . C 0 11.738 21.918 22.808 1 4 163 N2 . N 0 12.661 22.755 22.197 1 5 163 C2 . C 0 13.012 24.132 22.635 1 6 163 C3 . C 0 11.724 20.753 22.093 1 7 163 C4 . C 0 12.638 20.883 21.048 1 8 163 C5 . C 0 13.194 22.102 21.131 1 9 163 C6 . C 0 14.240 22.644 20.186 1 10 163 N3 . N 0 15.565 22.478 20.811 1 11 163 C7 . C 0 16.481 21.591 20.338 1 12 163 O . O 0 16.241 20.891 19.367 1 13 163 C8 . C 0 17.817 21.476 21.054 1 14 163 C9 . C 0 18.975 21.632 20.099 1 15 163 C10 . C 0 19.666 20.527 20.044 1 16 163 C11 . C 0 19.057 19.492 20.952 1 17 163 N4 . N 0 17.956 20.150 21.698 1 18 163 C12 . C 0 17.228 19.644 22.751 1 19 163 O1 . O 0 16.349 20.313 23.263 1 20 163 C13 . C 0 17.506 18.250 23.291 1 21 163 C14 . C 0 18.189 18.334 24.674 1 22 163 C15 . C 0 19.668 18.737 24.535 1 23 163 C16 . C 0 20.141 19.430 25.833 1 24 163 C17 . C 0 21.629 19.841 25.707 1 25 163 C18 . C 0 22.508 18.600 25.412 1 26 163 C19 . C 0 22.022 17.888 24.126 1 27 163 C20 . C 0 20.536 17.482 24.268 1 28 163 N5 . N 0 16.241 17.512 23.418 1 29 163 C21 . C 0 15.764 16.657 22.324 1 30 163 C22 . C 0 14.764 15.656 22.853 1 31 163 O2 . O 0 14.749 15.370 24.040 1 32 163 O3 . O 0 13.970 15.129 22.092 1 33 163 H . H 0 ? ? ? 1 34 163 1H1 . H 0 ? ? ? 0 35 163 2H1 . H 0 ? ? ? 0 36 163 1H2 . H 0 ? ? ? 0 37 163 2H2 . H 0 ? ? ? 0 38 163 3H2 . H 0 ? ? ? 0 39 163 H3 . H 0 ? ? ? 1 40 163 H4 . H 0 ? ? ? 1 41 163 1H6 . H 0 ? ? ? 0 42 163 2H6 . H 0 ? ? ? 0 43 163 HN3 . H 0 ? ? ? 1 44 163 H9 . H 0 ? ? ? 1 45 163 H10 . H 0 ? ? ? 1 46 163 H11 . H 0 ? ? ? 1 47 163 H13 . H 0 ? ? ? 1 48 163 1H14 . H 0 ? ? ? 0 49 163 2H14 . H 0 ? ? ? 0 50 163 H15 . H 0 ? ? ? 1 51 163 1H16 . H 0 ? ? ? 0 52 163 2H16 . H 0 ? ? ? 0 53 163 1H17 . H 0 ? ? ? 0 54 163 2H17 . H 0 ? ? ? 0 55 163 1H18 . H 0 ? ? ? 0 56 163 2H18 . H 0 ? ? ? 0 57 163 1H19 . H 0 ? ? ? 0 58 163 2H19 . H 0 ? ? ? 0 59 163 1H20 . H 0 ? ? ? 0 60 163 2H20 . H 0 ? ? ? 0 61 163 H5 . H 0 ? ? ? 1 62 163 1H21 . H 0 ? ? ? 0 63 163 2H21 . H 0 ? ? ? 0 64 163 HO2 . H 0 ? ? ? 1 65 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 163 N C DOUB 1 163 N H SING 2 163 C N1 SING 3 163 C C1 SING 4 163 N1 1H1 SING 5 163 N1 2H1 SING 6 163 C1 N2 SING 7 163 C1 C3 DOUB 8 163 N2 C2 SING 9 163 N2 C5 SING 10 163 C2 1H2 SING 11 163 C2 2H2 SING 12 163 C2 3H2 SING 13 163 C3 C4 SING 14 163 C3 H3 SING 15 163 C4 C5 DOUB 16 163 C4 H4 SING 17 163 C5 C6 SING 18 163 C6 N3 SING 19 163 C6 1H6 SING 20 163 C6 2H6 SING 21 163 N3 C7 SING 22 163 N3 HN3 SING 23 163 C7 O DOUB 24 163 C7 C8 SING 25 163 C8 C9 DOUB 26 163 C8 N4 SING 27 163 C9 C10 SING 28 163 C9 H9 SING 29 163 C10 C11 DOUB 30 163 C10 H10 SING 31 163 C11 N4 SING 32 163 C11 H11 SING 33 163 N4 C12 SING 34 163 C12 O1 DOUB 35 163 C12 C13 SING 36 163 C13 C14 SING 37 163 C13 N5 SING 38 163 C13 H13 SING 39 163 C14 C15 SING 40 163 C14 1H14 SING 41 163 C14 2H14 SING 42 163 C15 C16 SING 43 163 C15 C20 SING 44 163 C15 H15 SING 45 163 C16 C17 SING 46 163 C16 1H16 SING 47 163 C16 2H16 SING 48 163 C17 C18 SING 49 163 C17 1H17 SING 50 163 C17 2H17 SING 51 163 C18 C19 SING 52 163 C18 1H18 SING 53 163 C18 2H18 SING 54 163 C19 C20 SING 55 163 C19 1H19 SING 56 163 C19 2H19 SING 57 163 C20 1H20 SING 58 163 C20 2H20 SING 59 163 N5 C21 SING 60 163 N5 H5 SING 61 163 C21 C22 SING 62 163 C21 1H21 SING 63 163 C21 2H21 SING 64 163 C22 O2 SING 65 163 C22 O3 DOUB 66 163 O2 HO2 SING 67 # data_164 # _chem_comp.id 164 _chem_comp.name '2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CARBOXYLIC ACID' _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C11 H12 O6' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 240.212 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 164 O1 . O 0 30.089 21.137 12.453 1 1 164 C7 . C 0 30.165 20.447 13.605 1 2 164 O2 . O 0 31.460 20.421 14.094 1 3 164 C2 . C 0 28.909 19.755 14.319 1 4 164 C3 . C 0 29.211 19.854 15.732 1 5 164 C4 . C 0 28.512 20.776 16.675 1 6 164 C5 . C 0 27.372 21.482 16.291 1 7 164 C6 . C 0 26.883 21.363 14.834 1 8 164 O9 . O 0 28.700 18.496 16.114 1 9 164 C1 . C 0 27.608 20.495 13.854 1 10 164 C8 . C 0 27.137 20.273 12.507 1 11 164 O3 . O 0 27.601 19.395 11.740 1 12 164 C9 . C 0 25.884 21.142 12.169 1 13 164 C10 . C 0 25.338 20.775 10.802 1 14 164 C11 . C 0 26.262 21.283 9.661 1 15 164 O5 . O 0 27.224 22.077 9.820 1 16 164 O4 . O 0 25.975 20.776 8.552 1 17 164 H2 . H 0 ? ? ? 1 18 164 HO2 . H 0 ? ? ? 1 19 164 H3 . H 0 ? ? ? 1 20 164 HO9 . H 0 ? ? ? 1 21 164 H4 . H 0 ? ? ? 1 22 164 H5 . H 0 ? ? ? 1 23 164 H6 . H 0 ? ? ? 1 24 164 1H9 . H 0 ? ? ? 0 25 164 2H9 . H 0 ? ? ? 0 26 164 1H10 . H 0 ? ? ? 0 27 164 2H10 . H 0 ? ? ? 0 28 164 HO5 . H 0 ? ? ? 1 29 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 164 O1 C7 DOUB 1 164 C7 O2 SING 2 164 C7 C2 SING 3 164 O2 HO2 SING 4 164 C2 C3 SING 5 164 C2 C1 SING 6 164 C2 H2 SING 7 164 C3 C4 SING 8 164 C3 O9 SING 9 164 C3 H3 SING 10 164 C4 C5 DOUB 11 164 C4 H4 SING 12 164 C5 C6 SING 13 164 C5 H5 SING 14 164 C6 C1 DOUB 15 164 C6 H6 SING 16 164 O9 HO9 SING 17 164 C1 C8 SING 18 164 C8 O3 DOUB 19 164 C8 C9 SING 20 164 C9 C10 SING 21 164 C9 1H9 SING 22 164 C9 2H9 SING 23 164 C10 C11 SING 24 164 C10 1H10 SING 25 164 C10 2H10 SING 26 164 C11 O5 SING 27 164 C11 O4 DOUB 28 164 O5 HO5 SING 29 # data_165 # _chem_comp.id 165 _chem_comp.name ;N-(BENZYLSULFONYL)-3-CYCLOHEXYLALANYL-N-(2-AMINO-1,3-BENZOTHIAZOL-6-YL)PROLINAMIDE ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C28 H35 N5 O4 S2' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 569.736 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 165 N19 . N 0 10.260 -13.702 15.049 1 1 165 C23 . C 0 10.571 -12.390 15.619 1 2 165 C22 . C 0 9.590 -12.621 16.825 1 3 165 C21 . C 0 8.475 -13.407 16.201 1 4 165 C20 . C 0 9.323 -14.584 15.780 1 5 165 C24 . C 0 11.971 -12.181 16.199 1 6 165 O39 . O 0 12.072 -11.438 17.195 1 7 165 N25 . N 0 13.098 -12.864 15.519 1 8 165 C26 . C 0 14.489 -12.660 16.030 1 9 165 C31 . C 0 14.988 -11.330 15.374 1 10 165 C30 . C 0 15.859 -11.480 14.133 1 11 165 S34 . S 0 16.295 -10.069 13.248 1 12 165 C33 . C 0 17.192 -11.108 12.059 1 13 165 N35 . N 0 17.831 -10.553 10.981 1 14 165 N32 . N 0 17.131 -12.374 12.369 1 15 165 C29 . C 0 16.340 -12.668 13.596 1 16 165 C28 . C 0 16.097 -14.055 14.190 1 17 165 C27 . C 0 15.373 -14.002 15.667 1 18 165 C18 . C 0 10.797 -14.130 13.697 1 19 165 O38 . O 0 11.527 -13.332 13.029 1 20 165 C10 . C 0 10.346 -15.548 13.112 1 21 165 N9 . N 0 11.326 -16.473 13.999 1 22 165 S8 . S 0 13.005 -16.704 13.776 1 23 165 O36 . O 0 13.759 -16.648 12.580 1 24 165 O37 . O 0 13.539 -17.455 14.868 1 25 165 C7 . C 0 12.227 -18.276 13.068 1 26 165 C5 . C 0 13.159 -19.261 12.318 1 27 165 C6 . C 0 12.924 -19.399 10.845 1 28 165 C1 . C 0 13.779 -20.281 10.035 1 29 165 C2 . C 0 14.892 -21.043 10.685 1 30 165 C3 . C 0 15.121 -20.916 12.141 1 31 165 C4 . C 0 14.245 -20.012 12.974 1 32 165 C11 . C 0 10.610 -15.637 11.550 1 33 165 C12 . C 0 9.187 -14.765 11.157 1 34 165 C13 . C 0 7.746 -15.526 11.566 1 35 165 C14 . C 0 6.422 -14.662 11.224 1 36 165 C15 . C 0 6.448 -14.005 9.764 1 37 165 C16 . C 0 7.846 -13.347 9.373 1 38 165 C17 . C 0 9.069 -14.332 9.657 1 39 165 1H35 . H 0 ? ? ? 0 40 165 2H35 . H 0 ? ? ? 0 41 165 H28 . H 0 ? ? ? 1 42 165 H27 . H 0 ? ? ? 1 43 165 H25 . H 0 ? ? ? 1 44 165 H23 . H 0 ? ? ? 1 45 165 H10 . H 0 ? ? ? 1 46 165 HN9 . H 0 ? ? ? 1 47 165 1H7 . H 0 ? ? ? 0 48 165 2H7 . H 0 ? ? ? 0 49 165 H4 . H 0 ? ? ? 1 50 165 H3 . H 0 ? ? ? 1 51 165 H2 . H 0 ? ? ? 1 52 165 H1 . H 0 ? ? ? 1 53 165 H6 . H 0 ? ? ? 1 54 165 1H11 . H 0 ? ? ? 0 55 165 2H11 . H 0 ? ? ? 0 56 165 H12 . H 0 ? ? ? 1 57 165 1H13 . H 0 ? ? ? 0 58 165 2H13 . H 0 ? ? ? 0 59 165 1H14 . H 0 ? ? ? 0 60 165 2H14 . H 0 ? ? ? 0 61 165 1H15 . H 0 ? ? ? 0 62 165 2H15 . H 0 ? ? ? 0 63 165 1H16 . H 0 ? ? ? 0 64 165 2H16 . H 0 ? ? ? 0 65 165 1H17 . H 0 ? ? ? 0 66 165 2H17 . H 0 ? ? ? 0 67 165 1H20 . H 0 ? ? ? 0 68 165 2H20 . H 0 ? ? ? 0 69 165 1H21 . H 0 ? ? ? 0 70 165 2H21 . H 0 ? ? ? 0 71 165 1H22 . H 0 ? ? ? 0 72 165 2H22 . H 0 ? ? ? 0 73 165 H31 . H 0 ? ? ? 1 74 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 165 N19 C23 SING 1 165 N19 C18 SING 2 165 N19 C20 SING 3 165 C23 C24 SING 4 165 C23 H23 SING 5 165 C23 C22 SING 6 165 C22 C21 SING 7 165 C22 1H22 SING 8 165 C22 2H22 SING 9 165 C21 C20 SING 10 165 C21 1H21 SING 11 165 C21 2H21 SING 12 165 C20 1H20 SING 13 165 C20 2H20 SING 14 165 C24 N25 SING 15 165 C24 O39 DOUB 16 165 N25 C26 SING 17 165 N25 H25 SING 18 165 C26 C27 SING 19 165 C26 C31 DOUB 20 165 C31 C30 SING 21 165 C31 H31 SING 22 165 C30 S34 SING 23 165 C30 C29 DOUB 24 165 S34 C33 SING 25 165 C33 N35 SING 26 165 C33 N32 DOUB 27 165 N35 1H35 SING 28 165 N35 2H35 SING 29 165 N32 C29 SING 30 165 C29 C28 SING 31 165 C28 H28 SING 32 165 C28 C27 DOUB 33 165 C27 H27 SING 34 165 C18 O38 DOUB 35 165 C18 C10 SING 36 165 C10 H10 SING 37 165 C10 N9 SING 38 165 C10 C11 SING 39 165 N9 HN9 SING 40 165 N9 S8 SING 41 165 S8 O36 DOUB 42 165 S8 O37 DOUB 43 165 S8 C7 SING 44 165 C7 1H7 SING 45 165 C7 2H7 SING 46 165 C7 C5 SING 47 165 C5 C4 DOUB 48 165 C5 C6 SING 49 165 C6 C1 DOUB 50 165 C6 H6 SING 51 165 C1 C2 SING 52 165 C1 H1 SING 53 165 C2 C3 DOUB 54 165 C2 H2 SING 55 165 C3 C4 SING 56 165 C3 H3 SING 57 165 C4 H4 SING 58 165 C11 1H11 SING 59 165 C11 2H11 SING 60 165 C11 C12 SING 61 165 C12 H12 SING 62 165 C12 C13 SING 63 165 C12 C17 SING 64 165 C13 1H13 SING 65 165 C13 2H13 SING 66 165 C13 C14 SING 67 165 C14 1H14 SING 68 165 C14 2H14 SING 69 165 C14 C15 SING 70 165 C15 1H15 SING 71 165 C15 2H15 SING 72 165 C15 C16 SING 73 165 C16 1H16 SING 74 165 C16 2H16 SING 75 165 C16 C17 SING 76 165 C17 1H17 SING 77 165 C17 2H17 SING 78 # data_166 # _chem_comp.id 166 _chem_comp.name '6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID' _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C22 H26 N2 O4' _chem_comp.pdbx_synonyms GR166081 _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 382.458 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 166 C1 . C 0 ? ? ? 1 1 166 C2 . C 0 ? ? ? 1 2 166 C3 . C 0 ? ? ? 1 3 166 C4 . C 0 ? ? ? 1 4 166 C5 . C 0 ? ? ? 1 5 166 N6 . N 0 ? ? ? 1 6 166 N7 . N 0 ? ? ? 1 7 166 O8 . O 0 ? ? ? 1 8 166 O8A . O 0 ? ? ? 1 9 166 O9 . O 0 ? ? ? 1 10 166 C10 . C 0 ? ? ? 1 11 166 C11 . C 0 ? ? ? 1 12 166 C12 . C 0 ? ? ? 1 13 166 C13 . C 0 ? ? ? 1 14 166 C14 . C 0 ? ? ? 1 15 166 C36 . C 0 ? ? ? 1 16 166 C37 . C 0 ? ? ? 1 17 166 C38 . C 0 ? ? ? 1 18 166 C39 . C 0 ? ? ? 1 19 166 C43 . C 0 ? ? ? 1 20 166 C44 . C 0 ? ? ? 1 21 166 C45 . C 0 ? ? ? 1 22 166 C6 . C 0 ? ? ? 1 23 166 C7 . C 0 ? ? ? 1 24 166 C8 . C 0 ? ? ? 1 25 166 O54 . O 0 ? ? ? 1 26 166 C16 . C 0 ? ? ? 1 27 166 C15 . C 0 ? ? ? 1 28 166 2H1 . H 0 ? ? ? 0 29 166 1H1 . H 0 ? ? ? 0 30 166 2H2 . H 0 ? ? ? 0 31 166 1H2 . H 0 ? ? ? 0 32 166 2H3 . H 0 ? ? ? 0 33 166 1H3 . H 0 ? ? ? 0 34 166 2H4 . H 0 ? ? ? 0 35 166 1H4 . H 0 ? ? ? 0 36 166 H9 . H 0 ? ? ? 1 37 166 H10 . H 0 ? ? ? 1 38 166 H13 . H 0 ? ? ? 1 39 166 2H14 . H 0 ? ? ? 0 40 166 1H14 . H 0 ? ? ? 0 41 166 H36 . H 0 ? ? ? 1 42 166 H38 . H 0 ? ? ? 1 43 166 H39 . H 0 ? ? ? 1 44 166 H44 . H 0 ? ? ? 1 45 166 H45 . H 0 ? ? ? 1 46 166 H7 . H 0 ? ? ? 1 47 166 H8 . H 0 ? ? ? 1 48 166 H8A . H 0 ? ? ? 1 49 166 H54 . H 0 ? ? ? 1 50 166 H16 . H 0 ? ? ? 1 51 166 2H6 . H 0 ? ? ? 0 52 166 1H6 . H 0 ? ? ? 0 53 166 HN7 . H 0 ? ? ? 1 54 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 166 C1 C2 SING 1 166 C1 C16 SING 2 166 C1 2H1 SING 3 166 C1 1H1 SING 4 166 C2 C3 SING 5 166 C2 2H2 SING 6 166 C2 1H2 SING 7 166 C3 C4 SING 8 166 C3 2H3 SING 9 166 C3 1H3 SING 10 166 C4 C5 SING 11 166 C4 2H4 SING 12 166 C4 1H4 SING 13 166 C5 N6 SING 14 166 C5 N7 DOUB 15 166 N6 2H6 SING 16 166 N6 1H6 SING 17 166 N7 HN7 SING 18 166 O8 C15 DOUB 19 166 O8A C15 SING 20 166 O8A H8A SING 21 166 O9 C13 SING 22 166 O9 H9 SING 23 166 C10 C12 SING 24 166 C10 C13 SING 25 166 C10 C16 SING 26 166 C10 H10 SING 27 166 C11 C12 AROM 28 166 C11 C14 SING 29 166 C11 C39 AROM 30 166 C12 C36 AROM 31 166 C13 C14 SING 32 166 C13 H13 SING 33 166 C14 2H14 SING 34 166 C14 1H14 SING 35 166 C36 C37 AROM 36 166 C36 H36 SING 37 166 C37 C38 AROM 38 166 C37 C43 SING 39 166 C38 C39 AROM 40 166 C38 H38 SING 41 166 C39 H39 SING 42 166 C43 C44 AROM 43 166 C43 C8 AROM 44 166 C44 C45 AROM 45 166 C44 H44 SING 46 166 C45 C6 AROM 47 166 C45 H45 SING 48 166 C6 C7 AROM 49 166 C6 O54 SING 50 166 C7 C8 AROM 51 166 C7 H7 SING 52 166 C8 H8 SING 53 166 O54 H54 SING 54 166 C16 C15 SING 55 166 C16 H16 SING 56 # data_167 # _chem_comp.id 167 _chem_comp.name '6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID' _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C23 H28 N2 O4' _chem_comp.pdbx_synonyms GR167088 _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 396.485 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 167 C1 . C 0 ? ? ? 1 1 167 C2 . C 0 ? ? ? 1 2 167 C3 . C 0 ? ? ? 1 3 167 C4 . C 0 ? ? ? 1 4 167 C5 . C 0 ? ? ? 1 5 167 N6 . N 0 ? ? ? 1 6 167 N7 . N 0 ? ? ? 1 7 167 O8 . O 0 ? ? ? 1 8 167 O8A . O 0 ? ? ? 1 9 167 O9 . O 0 ? ? ? 1 10 167 C10 . C 0 ? ? ? 1 11 167 C11 . C 0 ? ? ? 1 12 167 C12 . C 0 ? ? ? 1 13 167 C13 . C 0 ? ? ? 1 14 167 C14 . C 0 ? ? ? 1 15 167 C36 . C 0 ? ? ? 1 16 167 C37 . C 0 ? ? ? 1 17 167 C38 . C 0 ? ? ? 1 18 167 C39 . C 0 ? ? ? 1 19 167 C43 . C 0 ? ? ? 1 20 167 C44 . C 0 ? ? ? 1 21 167 C45 . C 0 ? ? ? 1 22 167 C24 . C 0 ? ? ? 1 23 167 C25 . C 0 ? ? ? 1 24 167 C6 . C 0 ? ? ? 1 25 167 C53 . C 0 ? ? ? 1 26 167 O54 . O 0 ? ? ? 1 27 167 C16 . C 0 ? ? ? 1 28 167 C15 . C 0 ? ? ? 1 29 167 2H1 . H 0 ? ? ? 0 30 167 1H1 . H 0 ? ? ? 0 31 167 2H2 . H 0 ? ? ? 0 32 167 1H2 . H 0 ? ? ? 0 33 167 2H3 . H 0 ? ? ? 0 34 167 1H3 . H 0 ? ? ? 0 35 167 2H4 . H 0 ? ? ? 0 36 167 1H4 . H 0 ? ? ? 0 37 167 H8 . H 0 ? ? ? 1 38 167 H9 . H 0 ? ? ? 1 39 167 H10 . H 0 ? ? ? 1 40 167 H13 . H 0 ? ? ? 1 41 167 2H14 . H 0 ? ? ? 0 42 167 1H14 . H 0 ? ? ? 0 43 167 H36 . H 0 ? ? ? 1 44 167 H37 . H 0 ? ? ? 1 45 167 H39 . H 0 ? ? ? 1 46 167 H44 . H 0 ? ? ? 1 47 167 H24 . H 0 ? ? ? 1 48 167 H25 . H 0 ? ? ? 1 49 167 H6 . H 0 ? ? ? 1 50 167 3H53 . H 0 ? ? ? 0 51 167 2H53 . H 0 ? ? ? 0 52 167 1H53 . H 0 ? ? ? 0 53 167 H16 . H 0 ? ? ? 1 54 167 2H6 . H 0 ? ? ? 0 55 167 1H6 . H 0 ? ? ? 0 56 167 HN7 . H 0 ? ? ? 1 57 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 167 C1 C2 SING 1 167 C1 C16 SING 2 167 C1 2H1 SING 3 167 C1 1H1 SING 4 167 C2 C3 SING 5 167 C2 2H2 SING 6 167 C2 1H2 SING 7 167 C3 C4 SING 8 167 C3 2H3 SING 9 167 C3 1H3 SING 10 167 C4 C5 SING 11 167 C4 2H4 SING 12 167 C4 1H4 SING 13 167 C5 N6 SING 14 167 C5 N7 DOUB 15 167 N6 2H6 SING 16 167 N6 1H6 SING 17 167 N7 HN7 SING 18 167 O8 C15 DOUB 19 167 O8A C15 SING 20 167 O8A H8 SING 21 167 O9 C13 SING 22 167 O9 H9 SING 23 167 C10 C12 SING 24 167 C10 C13 SING 25 167 C10 C16 SING 26 167 C10 H10 SING 27 167 C11 C12 AROM 28 167 C11 C14 SING 29 167 C11 C39 AROM 30 167 C12 C36 AROM 31 167 C13 C14 SING 32 167 C13 H13 SING 33 167 C14 2H14 SING 34 167 C14 1H14 SING 35 167 C36 C37 AROM 36 167 C36 H36 SING 37 167 C37 C38 AROM 38 167 C37 H37 SING 39 167 C38 C39 AROM 40 167 C38 C43 SING 41 167 C39 H39 SING 42 167 C43 C44 AROM 43 167 C43 C6 AROM 44 167 C44 C45 AROM 45 167 C44 H44 SING 46 167 C45 C24 AROM 47 167 C45 O54 SING 48 167 C24 C25 AROM 49 167 C24 H24 SING 50 167 C25 C6 AROM 51 167 C25 H25 SING 52 167 C6 H6 SING 53 167 C53 O54 SING 54 167 C53 3H53 SING 55 167 C53 2H53 SING 56 167 C53 1H53 SING 57 167 C16 C15 SING 58 167 C16 H16 SING 59 # data_168 # _chem_comp.id 168 _chem_comp.name 'PANTOTHENYL-AMINOETHANOL-ACETATE PIVALIC ACID' _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C18 H32 N2 O7' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 388.460 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 168 C2 . C 0 23.181 -17.259 12.699 1 1 168 C1 . C 0 24.239 -17.408 13.770 1 2 168 O1 . O 0 23.989 -17.046 14.921 1 3 168 OP1 . O 0 25.522 -17.970 13.406 1 4 168 CP2 . C 0 26.118 -18.762 14.437 1 5 168 CP3 . C 0 26.777 -17.961 15.550 1 6 168 NP4 . N 0 26.672 -18.688 16.807 1 7 168 CP5 . C 0 25.792 -18.396 17.755 1 8 168 OP5 . O 0 24.956 -17.505 17.687 1 9 168 CP6 . C 0 25.853 -19.291 18.954 1 10 168 CP7 . C 0 27.060 -19.019 19.851 1 11 168 NP8 . N 0 26.911 -19.939 20.963 1 12 168 CP9 . C 0 27.732 -20.123 22.004 1 13 168 OP9 . O 0 28.792 -19.528 22.202 1 14 168 CPA . C 0 27.218 -21.188 22.953 1 15 168 OPA . O 0 26.473 -22.148 22.168 1 16 168 CPB . C 0 26.339 -20.658 24.122 1 17 168 CPD . C 0 25.308 -21.725 24.512 1 18 168 CPE . C 0 27.246 -20.383 25.322 1 19 168 CPC . C 0 25.599 -19.373 23.713 1 20 168 OA6 . O 0 24.546 -18.954 24.616 1 21 168 CT1 . C 0 23.285 -18.780 23.937 1 22 168 OT1 . O 0 22.340 -19.444 24.381 1 23 168 CT2 . C 0 23.069 -17.820 22.720 1 24 168 CT3 . C 0 22.646 -18.598 21.479 1 25 168 CT4 . C 0 21.946 -16.857 23.099 1 26 168 CT5 . C 0 24.286 -16.985 22.311 1 27 168 1H2 . H 0 ? ? ? 0 28 168 2H2 . H 0 ? ? ? 0 29 168 3H2 . H 0 ? ? ? 0 30 168 1HP2 . H 0 ? ? ? 0 31 168 2HP2 . H 0 ? ? ? 0 32 168 1HP3 . H 0 ? ? ? 0 33 168 2HP3 . H 0 ? ? ? 0 34 168 HP4 . H 0 ? ? ? 1 35 168 1HP6 . H 0 ? ? ? 0 36 168 2HP6 . H 0 ? ? ? 0 37 168 1HP7 . H 0 ? ? ? 0 38 168 2HP7 . H 0 ? ? ? 0 39 168 HP8 . H 0 ? ? ? 1 40 168 HPA . H 0 ? ? ? 1 41 168 0HPA . H 0 ? ? ? 0 42 168 1HPD . H 0 ? ? ? 0 43 168 2HPD . H 0 ? ? ? 0 44 168 3HPD . H 0 ? ? ? 0 45 168 1HPE . H 0 ? ? ? 0 46 168 2HPE . H 0 ? ? ? 0 47 168 3HPE . H 0 ? ? ? 0 48 168 1HPC . H 0 ? ? ? 0 49 168 2HPC . H 0 ? ? ? 0 50 168 1HT3 . H 0 ? ? ? 0 51 168 2HT3 . H 0 ? ? ? 0 52 168 3HT3 . H 0 ? ? ? 0 53 168 1HT4 . H 0 ? ? ? 0 54 168 2HT4 . H 0 ? ? ? 0 55 168 3HT4 . H 0 ? ? ? 0 56 168 1HT5 . H 0 ? ? ? 0 57 168 2HT5 . H 0 ? ? ? 0 58 168 3HT5 . H 0 ? ? ? 0 59 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 168 C2 C1 SING 1 168 C2 1H2 SING 2 168 C2 2H2 SING 3 168 C2 3H2 SING 4 168 C1 O1 DOUB 5 168 C1 OP1 SING 6 168 OP1 CP2 SING 7 168 CP2 CP3 SING 8 168 CP2 1HP2 SING 9 168 CP2 2HP2 SING 10 168 CP3 NP4 SING 11 168 CP3 1HP3 SING 12 168 CP3 2HP3 SING 13 168 NP4 CP5 SING 14 168 NP4 HP4 SING 15 168 CP5 OP5 DOUB 16 168 CP5 CP6 SING 17 168 CP6 CP7 SING 18 168 CP6 1HP6 SING 19 168 CP6 2HP6 SING 20 168 CP7 NP8 SING 21 168 CP7 1HP7 SING 22 168 CP7 2HP7 SING 23 168 NP8 CP9 SING 24 168 NP8 HP8 SING 25 168 CP9 OP9 DOUB 26 168 CP9 CPA SING 27 168 CPA OPA SING 28 168 CPA CPB SING 29 168 CPA HPA SING 30 168 OPA 0HPA SING 31 168 CPB CPD SING 32 168 CPB CPE SING 33 168 CPB CPC SING 34 168 CPD 1HPD SING 35 168 CPD 2HPD SING 36 168 CPD 3HPD SING 37 168 CPE 1HPE SING 38 168 CPE 2HPE SING 39 168 CPE 3HPE SING 40 168 CPC OA6 SING 41 168 CPC 1HPC SING 42 168 CPC 2HPC SING 43 168 OA6 CT1 SING 44 168 CT1 OT1 DOUB 45 168 CT1 CT2 SING 46 168 CT2 CT3 SING 47 168 CT2 CT4 SING 48 168 CT2 CT5 SING 49 168 CT3 1HT3 SING 50 168 CT3 2HT3 SING 51 168 CT3 3HT3 SING 52 168 CT4 1HT4 SING 53 168 CT4 2HT4 SING 54 168 CT4 3HT4 SING 55 168 CT5 1HT5 SING 56 168 CT5 2HT5 SING 57 168 CT5 3HT5 SING 58 # data_169 # _chem_comp.id 169 _chem_comp.name ;1-(4-TERT-BUTYLCARBAMOYL-PIPERAZINE-1-CARBONYL)-3-(3-GUANIDINO-PROPYL)-4-OXO-AZETIDINE-2-CARBOXYLIC ACID ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C18 H33 N7 O5' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 427.503 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 169 C1 . C 0 -0.058 21.702 30.413 1 1 169 C2 . C 0 0.752 21.459 29.123 1 2 169 C3 . C 0 1.338 22.803 28.646 1 3 169 C4 . C 0 1.914 20.492 29.429 1 4 169 N1 . N 0 -0.780 18.782 27.111 1 5 169 C5 . C 0 -1.952 18.533 26.175 1 6 169 C6 . C 0 -1.732 19.356 24.891 1 7 169 C7 . C 0 0.621 18.506 26.560 1 8 169 C8 . C 0 0.819 19.219 25.204 1 9 169 C9 . C 0 -0.320 17.864 23.335 1 10 169 O1 . O 0 0.317 16.871 23.574 1 11 169 N2 . N 0 -0.390 18.984 24.316 1 12 169 C10 . C 0 -1.146 16.193 20.483 1 13 169 C11 . C 0 -0.968 15.165 21.572 1 14 169 N3 . N 0 -1.025 18.052 22.161 1 15 169 C12 . C 0 -0.452 17.514 20.921 1 16 169 O2 . O 0 -1.868 14.867 22.328 1 17 169 C13 . C 0 -0.683 15.550 19.145 1 18 169 C14 . C 0 -1.295 14.169 18.786 1 19 169 C15 . C 0 -0.952 13.637 17.385 1 20 169 N4 . N 0 -1.802 14.197 16.376 1 21 169 C16 . C 0 -2.012 13.591 15.266 1 22 169 N5 . N 0 -2.657 14.118 14.170 1 23 169 N6 . N 0 -1.630 12.295 14.950 1 24 169 C17 . C 0 -0.640 18.527 19.850 1 25 169 O3 . O 0 -1.683 19.099 19.651 1 26 169 O4 . O 0 0.457 18.750 19.097 1 27 169 C18 . C 0 -0.953 19.805 28.204 1 28 169 O5 . O 0 -1.758 19.661 29.096 1 29 169 N7 . N 0 -0.121 20.882 28.064 1 30 169 1H1 . H 0 ? ? ? 0 31 169 2H1 . H 0 ? ? ? 0 32 169 3H1 . H 0 ? ? ? 0 33 169 1H3 . H 0 ? ? ? 0 34 169 2H3 . H 0 ? ? ? 0 35 169 3H3 . H 0 ? ? ? 0 36 169 1H4 . H 0 ? ? ? 0 37 169 2H4 . H 0 ? ? ? 0 38 169 3H4 . H 0 ? ? ? 0 39 169 HN7 . H 0 ? ? ? 1 40 169 1H5 . H 0 ? ? ? 0 41 169 2H5 . H 0 ? ? ? 0 42 169 1H6 . H 0 ? ? ? 0 43 169 2H6 . H 0 ? ? ? 0 44 169 1H7 . H 0 ? ? ? 0 45 169 2H7 . H 0 ? ? ? 0 46 169 1H8 . H 0 ? ? ? 0 47 169 2H8 . H 0 ? ? ? 0 48 169 HN3 . H 0 ? ? ? 1 49 169 HO3 . H 0 ? ? ? 1 50 169 H12 . H 0 ? ? ? 1 51 169 H10 . H 0 ? ? ? 1 52 169 H11 . H 0 ? ? ? 1 53 169 1H13 . H 0 ? ? ? 0 54 169 2H13 . H 0 ? ? ? 0 55 169 1H14 . H 0 ? ? ? 0 56 169 2H14 . H 0 ? ? ? 0 57 169 1H15 . H 0 ? ? ? 0 58 169 2H15 . H 0 ? ? ? 0 59 169 HN4 . H 0 ? ? ? 1 60 169 HN6 . H 0 ? ? ? 1 61 169 1HN5 . H 0 ? ? ? 0 62 169 5HN5 . H 0 ? ? ? 0 63 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 169 C1 C2 SING 1 169 C1 1H1 SING 2 169 C1 2H1 SING 3 169 C1 3H1 SING 4 169 C2 C3 SING 5 169 C2 C4 SING 6 169 C2 N7 SING 7 169 C3 1H3 SING 8 169 C3 2H3 SING 9 169 C3 3H3 SING 10 169 C4 1H4 SING 11 169 C4 2H4 SING 12 169 C4 3H4 SING 13 169 N1 C5 SING 14 169 N1 C7 SING 15 169 N1 C18 SING 16 169 C5 C6 SING 17 169 C5 1H5 SING 18 169 C5 2H5 SING 19 169 C6 N2 SING 20 169 C6 1H6 SING 21 169 C6 2H6 SING 22 169 C7 C8 SING 23 169 C7 1H7 SING 24 169 C7 2H7 SING 25 169 C8 N2 SING 26 169 C8 1H8 SING 27 169 C8 2H8 SING 28 169 C9 O1 DOUB 29 169 C9 N2 SING 30 169 C9 N3 SING 31 169 C10 C11 SING 32 169 C10 C12 SING 33 169 C10 C13 SING 34 169 C10 H10 SING 35 169 C11 O2 DOUB 36 169 C11 H11 SING 37 169 N3 C12 SING 38 169 N3 HN3 SING 39 169 C12 C17 SING 40 169 C12 H12 SING 41 169 C13 C14 SING 42 169 C13 1H13 SING 43 169 C13 2H13 SING 44 169 C14 C15 SING 45 169 C14 1H14 SING 46 169 C14 2H14 SING 47 169 C15 N4 SING 48 169 C15 1H15 SING 49 169 C15 2H15 SING 50 169 N4 C16 SING 51 169 N4 HN4 SING 52 169 C16 N5 SING 53 169 C16 N6 DOUB 54 169 N5 1HN5 SING 55 169 N5 5HN5 SING 56 169 N6 HN6 SING 57 169 C17 O3 SING 58 169 C17 O4 DOUB 59 169 O3 HO3 SING 60 169 C18 O5 DOUB 61 169 C18 N7 SING 62 169 N7 HN7 SING 63 # data_16A # _chem_comp.id 16A _chem_comp.name CETYL-TRIMETHYL-AMMONIUM _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C19 H42 N1' _chem_comp.pdbx_formal_charge 1+ _chem_comp.pdbx_release_status REL _chem_comp.mon_nstd_flag n _chem_comp.formula_weight 284.548 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 16A C1 . C 0 40.880 18.716 11.862 1 1 16A C2 . C 0 39.544 18.115 11.419 1 2 16A C3 . C 0 38.693 19.139 10.651 1 3 16A C4 . C 0 37.325 18.633 10.173 1 4 16A C5 . C 0 36.567 19.727 9.399 1 5 16A C6 . C 0 35.169 19.342 8.872 1 6 16A C7 . C 0 34.959 18.046 8.041 1 7 16A C8 . C 0 34.040 16.897 8.525 1 8 16A C9 . C 0 33.021 17.123 9.669 1 9 16A C10 . C 0 33.534 16.741 11.054 1 10 16A C11 . C 0 33.390 15.273 11.533 1 11 16A C12 . C 0 34.582 14.533 12.190 1 12 16A C13 . C 0 35.528 15.365 13.087 1 13 16A C14 . C 0 36.674 14.557 13.701 1 14 16A C15 . C 0 37.654 15.545 14.362 1 15 16A C16 . C 0 38.877 14.781 14.920 1 16 16A N1 . N 1 39.993 15.399 15.630 1 17 16A C17 . C 0 40.933 14.251 15.906 1 18 16A C18 . C 0 40.769 16.431 14.829 1 19 16A C19 . C 0 39.560 15.927 16.982 1 20 16A 1H1 . H 0 ? ? ? 0 21 16A 2H1 . H 0 ? ? ? 0 22 16A 3H1 . H 0 ? ? ? 0 23 16A 1H2 . H 0 ? ? ? 0 24 16A 2H2 . H 0 ? ? ? 0 25 16A 1H3 . H 0 ? ? ? 0 26 16A 2H3 . H 0 ? ? ? 0 27 16A 1H4 . H 0 ? ? ? 0 28 16A 2H4 . H 0 ? ? ? 0 29 16A 1H5 . H 0 ? ? ? 0 30 16A 2H5 . H 0 ? ? ? 0 31 16A 1H6 . H 0 ? ? ? 0 32 16A 2H6 . H 0 ? ? ? 0 33 16A 1H7 . H 0 ? ? ? 0 34 16A 2H7 . H 0 ? ? ? 0 35 16A 1H8 . H 0 ? ? ? 0 36 16A 2H8 . H 0 ? ? ? 0 37 16A 1H9 . H 0 ? ? ? 0 38 16A 2H9 . H 0 ? ? ? 0 39 16A 1H10 . H 0 ? ? ? 0 40 16A 2H10 . H 0 ? ? ? 0 41 16A 1H11 . H 0 ? ? ? 0 42 16A 2H11 . H 0 ? ? ? 0 43 16A 1H12 . H 0 ? ? ? 0 44 16A 2H12 . H 0 ? ? ? 0 45 16A 1H13 . H 0 ? ? ? 0 46 16A 2H13 . H 0 ? ? ? 0 47 16A 1H14 . H 0 ? ? ? 0 48 16A 2H14 . H 0 ? ? ? 0 49 16A 1H15 . H 0 ? ? ? 0 50 16A 2H15 . H 0 ? ? ? 0 51 16A 1H16 . H 0 ? ? ? 0 52 16A 2H16 . H 0 ? ? ? 0 53 16A 1H17 . H 0 ? ? ? 0 54 16A 2H17 . H 0 ? ? ? 0 55 16A 3H17 . H 0 ? ? ? 0 56 16A 1H18 . H 0 ? ? ? 0 57 16A 2H18 . H 0 ? ? ? 0 58 16A 3H18 . H 0 ? ? ? 0 59 16A 1H19 . H 0 ? ? ? 0 60 16A 2H19 . H 0 ? ? ? 0 61 16A 3H19 . H 0 ? ? ? 0 62 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 16A C1 C2 SING 1 16A C1 1H1 SING 2 16A C1 2H1 SING 3 16A C1 3H1 SING 4 16A C2 C3 SING 5 16A C2 1H2 SING 6 16A C2 2H2 SING 7 16A C3 C4 SING 8 16A C3 1H3 SING 9 16A C3 2H3 SING 10 16A C4 C5 SING 11 16A C4 1H4 SING 12 16A C4 2H4 SING 13 16A C5 C6 SING 14 16A C5 1H5 SING 15 16A C5 2H5 SING 16 16A C6 C7 SING 17 16A C6 1H6 SING 18 16A C6 2H6 SING 19 16A C7 C8 SING 20 16A C7 1H7 SING 21 16A C7 2H7 SING 22 16A C8 C9 SING 23 16A C8 1H8 SING 24 16A C8 2H8 SING 25 16A C9 C10 SING 26 16A C9 1H9 SING 27 16A C9 2H9 SING 28 16A C10 C11 SING 29 16A C10 1H10 SING 30 16A C10 2H10 SING 31 16A C11 C12 SING 32 16A C11 1H11 SING 33 16A C11 2H11 SING 34 16A C12 C13 SING 35 16A C12 1H12 SING 36 16A C12 2H12 SING 37 16A C13 C14 SING 38 16A C13 1H13 SING 39 16A C13 2H13 SING 40 16A C14 C15 SING 41 16A C14 1H14 SING 42 16A C14 2H14 SING 43 16A C15 C16 SING 44 16A C15 1H15 SING 45 16A C15 2H15 SING 46 16A C16 N1 SING 47 16A C16 1H16 SING 48 16A C16 2H16 SING 49 16A N1 C17 SING 50 16A N1 C18 SING 51 16A N1 C19 SING 52 16A C17 1H17 SING 53 16A C17 2H17 SING 54 16A C17 3H17 SING 55 16A C18 1H18 SING 56 16A C18 2H18 SING 57 16A C18 3H18 SING 58 16A C19 1H19 SING 59 16A C19 2H19 SING 60 16A C19 3H19 SING 61 # data_16C # _chem_comp.id 16C _chem_comp.name N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)PALMITAMIDE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C34 H67 N1 O3' _chem_comp.pdbx_synonyms ;C16-CERAMIDE, N-PALMITOYL-D-ERYTHRO-SPHINGOSINE, (2S,3R,4E)-2-PALMITOYLAMINOOCTADEC-4-ENE-1,3-DIOL, (2S,3R,4E)-2-PALMITOYLAMINO-1,3-OCTADEC-4-ENEDIOL ; _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 537.908 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 16C O19 . O 0 18.332 -0.234 -1.854 1 1 16C C19 . C 0 18.269 -1.288 -2.487 1 2 16C N2 . N 0 19.074 -2.341 -2.291 1 3 16C C2 . C 0 20.150 -2.410 -1.303 1 4 16C C1 . C 0 20.683 -3.840 -1.172 1 5 16C O1 . O 0 21.214 -4.301 -2.423 1 6 16C C3 . C 0 21.269 -1.399 -1.575 1 7 16C C4 . C 0 21.444 -1.193 -3.077 1 8 16C C5 . C 0 21.371 -0.009 -3.685 1 9 16C C6 . C 0 21.528 0.029 -5.195 1 10 16C C7 . C 0 22.707 0.885 -5.623 1 11 16C C8 . C 0 22.758 1.044 -7.139 1 12 16C C9 . C 0 24.153 0.650 -7.619 1 13 16C C10 . C 0 24.573 1.305 -8.934 1 14 16C C11 . C 0 23.578 1.081 -10.065 1 15 16C C12 . C 0 23.517 -0.353 -10.589 1 16 16C C13 . C 0 22.107 -0.636 -11.103 1 17 16C C14 . C 0 21.945 -2.037 -11.678 1 18 16C C15 . C 0 20.506 -2.226 -12.135 1 19 16C C16 . C 0 20.303 -3.566 -12.823 1 20 16C C17 . C 0 18.848 -3.776 -13.216 1 21 16C C18 . C 0 18.686 -5.082 -13.967 1 22 16C O3 . O 0 20.895 -0.190 -0.904 1 23 16C C20 . C 0 17.240 -1.468 -3.580 1 24 16C C21 . C 0 17.713 -0.738 -4.835 1 25 16C C22 . C 0 16.951 -1.254 -6.051 1 26 16C C23 . C 0 16.988 -0.272 -7.211 1 27 16C C24 . C 0 18.369 -0.208 -7.834 1 28 16C C25 . C 0 18.269 0.275 -9.273 1 29 16C C26 . C 0 19.238 1.418 -9.523 1 30 16C C27 . C 0 19.185 1.804 -10.993 1 31 16C C28 . C 0 19.997 3.065 -11.256 1 32 16C C29 . C 0 20.044 3.409 -12.747 1 33 16C C30 . C 0 20.957 2.491 -13.566 1 34 16C C31 . C 0 22.422 2.605 -13.157 1 35 16C C32 . C 0 23.337 1.805 -14.076 1 36 16C C33 . C 0 24.703 2.477 -14.175 1 37 16C C34 . C 0 25.320 2.209 -15.543 1 38 16C 1H34 . H 0 ? ? ? 0 39 16C 2H34 . H 0 ? ? ? 0 40 16C 3H34 . H 0 ? ? ? 0 41 16C 1H33 . H 0 ? ? ? 0 42 16C 2H33 . H 0 ? ? ? 0 43 16C 1H32 . H 0 ? ? ? 0 44 16C 2H32 . H 0 ? ? ? 0 45 16C 1H31 . H 0 ? ? ? 0 46 16C 2H31 . H 0 ? ? ? 0 47 16C 1H30 . H 0 ? ? ? 0 48 16C 2H30 . H 0 ? ? ? 0 49 16C 1H29 . H 0 ? ? ? 0 50 16C 2H29 . H 0 ? ? ? 0 51 16C 1H28 . H 0 ? ? ? 0 52 16C 2H28 . H 0 ? ? ? 0 53 16C 1H27 . H 0 ? ? ? 0 54 16C 2H27 . H 0 ? ? ? 0 55 16C 1H26 . H 0 ? ? ? 0 56 16C 2H26 . H 0 ? ? ? 0 57 16C 1H25 . H 0 ? ? ? 0 58 16C 2H25 . H 0 ? ? ? 0 59 16C 1H24 . H 0 ? ? ? 0 60 16C 2H24 . H 0 ? ? ? 0 61 16C 1H23 . H 0 ? ? ? 0 62 16C 2H23 . H 0 ? ? ? 0 63 16C 1H22 . H 0 ? ? ? 0 64 16C 2H22 . H 0 ? ? ? 0 65 16C 1H21 . H 0 ? ? ? 0 66 16C 2H21 . H 0 ? ? ? 0 67 16C 1H20 . H 0 ? ? ? 0 68 16C 2H20 . H 0 ? ? ? 0 69 16C HN2 . H 0 ? ? ? 1 70 16C H2 . H 0 ? ? ? 1 71 16C 1H1 . H 0 ? ? ? 0 72 16C 2H1 . H 0 ? ? ? 0 73 16C HO1 . H 0 ? ? ? 1 74 16C H3 . H 0 ? ? ? 1 75 16C HO3 . H 0 ? ? ? 1 76 16C H4 . H 0 ? ? ? 1 77 16C H5 . H 0 ? ? ? 1 78 16C 1H6 . H 0 ? ? ? 0 79 16C 2H6 . H 0 ? ? ? 0 80 16C 1H7 . H 0 ? ? ? 0 81 16C 2H7 . H 0 ? ? ? 0 82 16C 1H8 . H 0 ? ? ? 0 83 16C 2H8 . H 0 ? ? ? 0 84 16C 1H9 . H 0 ? ? ? 0 85 16C 2H9 . H 0 ? ? ? 0 86 16C 1H10 . H 0 ? ? ? 0 87 16C 2H10 . H 0 ? ? ? 0 88 16C 1H11 . H 0 ? ? ? 0 89 16C 2H11 . H 0 ? ? ? 0 90 16C 1H12 . H 0 ? ? ? 0 91 16C 2H12 . H 0 ? ? ? 0 92 16C 1H13 . H 0 ? ? ? 0 93 16C 2H13 . H 0 ? ? ? 0 94 16C 1H14 . H 0 ? ? ? 0 95 16C 2H14 . H 0 ? ? ? 0 96 16C 1H15 . H 0 ? ? ? 0 97 16C 2H15 . H 0 ? ? ? 0 98 16C 1H16 . H 0 ? ? ? 0 99 16C 2H16 . H 0 ? ? ? 0 100 16C 1H17 . H 0 ? ? ? 0 101 16C 2H17 . H 0 ? ? ? 0 102 16C 1H18 . H 0 ? ? ? 0 103 16C 2H18 . H 0 ? ? ? 0 104 16C 3H18 . H 0 ? ? ? 0 105 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 16C O19 C19 DOUB 1 16C C19 C20 SING 2 16C C19 N2 SING 3 16C N2 C2 SING 4 16C N2 HN2 SING 5 16C C2 C1 SING 6 16C C2 C3 SING 7 16C C2 H2 SING 8 16C C1 O1 SING 9 16C C1 1H1 SING 10 16C C1 2H1 SING 11 16C O1 HO1 SING 12 16C C3 O3 SING 13 16C C3 C4 SING 14 16C C3 H3 SING 15 16C C4 C5 DOUB 16 16C C4 H4 SING 17 16C C5 C6 SING 18 16C C5 H5 SING 19 16C C6 C7 SING 20 16C C6 1H6 SING 21 16C C6 2H6 SING 22 16C C7 C8 SING 23 16C C7 1H7 SING 24 16C C7 2H7 SING 25 16C C8 C9 SING 26 16C C8 1H8 SING 27 16C C8 2H8 SING 28 16C C9 C10 SING 29 16C C9 1H9 SING 30 16C C9 2H9 SING 31 16C C10 C11 SING 32 16C C10 1H10 SING 33 16C C10 2H10 SING 34 16C C11 C12 SING 35 16C C11 1H11 SING 36 16C C11 2H11 SING 37 16C C12 C13 SING 38 16C C12 1H12 SING 39 16C C12 2H12 SING 40 16C C13 C14 SING 41 16C C13 1H13 SING 42 16C C13 2H13 SING 43 16C C14 C15 SING 44 16C C14 1H14 SING 45 16C C14 2H14 SING 46 16C C15 C16 SING 47 16C C15 1H15 SING 48 16C C15 2H15 SING 49 16C C16 C17 SING 50 16C C16 1H16 SING 51 16C C16 2H16 SING 52 16C C17 C18 SING 53 16C C17 1H17 SING 54 16C C17 2H17 SING 55 16C C18 1H18 SING 56 16C C18 2H18 SING 57 16C C18 3H18 SING 58 16C O3 HO3 SING 59 16C C20 C21 SING 60 16C C20 1H20 SING 61 16C C20 2H20 SING 62 16C C21 C22 SING 63 16C C21 1H21 SING 64 16C C21 2H21 SING 65 16C C22 C23 SING 66 16C C22 1H22 SING 67 16C C22 2H22 SING 68 16C C23 C24 SING 69 16C C23 1H23 SING 70 16C C23 2H23 SING 71 16C C24 C25 SING 72 16C C24 1H24 SING 73 16C C24 2H24 SING 74 16C C25 C26 SING 75 16C C25 1H25 SING 76 16C C25 2H25 SING 77 16C C26 C27 SING 78 16C C26 1H26 SING 79 16C C26 2H26 SING 80 16C C27 C28 SING 81 16C C27 1H27 SING 82 16C C27 2H27 SING 83 16C C28 C29 SING 84 16C C28 1H28 SING 85 16C C28 2H28 SING 86 16C C29 C30 SING 87 16C C29 1H29 SING 88 16C C29 2H29 SING 89 16C C30 C31 SING 90 16C C30 1H30 SING 91 16C C30 2H30 SING 92 16C C31 C32 SING 93 16C C31 1H31 SING 94 16C C31 2H31 SING 95 16C C32 C33 SING 96 16C C32 1H32 SING 97 16C C32 2H32 SING 98 16C C33 C34 SING 99 16C C33 1H33 SING 100 16C C33 2H33 SING 101 16C C34 1H34 SING 102 16C C34 2H34 SING 103 16C C34 3H34 SING 104 # data_16D # _chem_comp.id 16D _chem_comp.name HEXANE-1,6-DIAMINE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C6 H16 N2' _chem_comp.pdbx_synonyms 1,6-DIAMINOHEXANE _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 116.206 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 16D N1 . N 0 -25.603 22.070 40.797 1 1 16D C1 . C 0 -26.334 22.573 39.585 1 2 16D C2 . C 0 -26.609 21.420 38.593 1 3 16D C3 . C 0 -27.097 20.184 39.281 1 4 16D C4 . C 0 -27.918 19.295 38.435 1 5 16D C5 . C 0 -28.314 18.164 39.264 1 6 16D C6 . C 0 -28.231 16.885 38.941 1 7 16D N2 . N 0 -28.156 16.571 37.656 1 8 16D 1HN1 . H 0 ? ? ? 0 9 16D 2HN1 . H 0 ? ? ? 0 10 16D 1H1 . H 0 ? ? ? 0 11 16D 2H1 . H 0 ? ? ? 0 12 16D 1H2 . H 0 ? ? ? 0 13 16D 2H2 . H 0 ? ? ? 0 14 16D 1H3 . H 0 ? ? ? 0 15 16D 2H3 . H 0 ? ? ? 0 16 16D 1H4 . H 0 ? ? ? 0 17 16D 2H4 . H 0 ? ? ? 0 18 16D 1H5 . H 0 ? ? ? 0 19 16D 2H5 . H 0 ? ? ? 0 20 16D 1H6 . H 0 ? ? ? 0 21 16D 2H6 . H 0 ? ? ? 0 22 16D 1HN2 . H 0 ? ? ? 0 23 16D 2HN2 . H 0 ? ? ? 0 24 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 16D N1 1HN1 SING 1 16D N1 2HN1 SING 2 16D N1 C1 SING 3 16D C1 1H1 SING 4 16D C1 2H1 SING 5 16D C1 C2 SING 6 16D C2 1H2 SING 7 16D C2 2H2 SING 8 16D C2 C3 SING 9 16D C3 1H3 SING 10 16D C3 2H3 SING 11 16D C3 C4 SING 12 16D C4 1H4 SING 13 16D C4 2H4 SING 14 16D C4 C5 SING 15 16D C5 1H5 SING 16 16D C5 2H5 SING 17 16D C5 C6 SING 18 16D C6 1H6 SING 19 16D C6 2H6 SING 20 16D C6 N2 SING 21 16D N2 1HN2 SING 22 16D N2 2HN2 SING 23 # data_16G # _chem_comp.id 16G _chem_comp.name N-ACETYL-D-GLUCOSAMINE-6-PHOSPHATE _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula 'C8 H16 N1 O9 P1' _chem_comp.pdbx_synonyms 16G _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 301.189 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 16G C1 . C 0 ? ? ? 1 1 16G C2 . C 0 ? ? ? 1 2 16G C3 . C 0 ? ? ? 1 3 16G C4 . C 0 ? ? ? 1 4 16G C5 . C 0 ? ? ? 1 5 16G C6 . C 0 ? ? ? 1 6 16G C7 . C 0 ? ? ? 1 7 16G C8 . C 0 ? ? ? 1 8 16G N2 . N 0 ? ? ? 1 9 16G O1 . O 0 ? ? ? 1 10 16G O3 . O 0 ? ? ? 1 11 16G O4 . O 0 ? ? ? 1 12 16G O5 . O 0 ? ? ? 1 13 16G O6 . O 0 ? ? ? 1 14 16G O7 . O 0 ? ? ? 1 15 16G P . P 0 ? ? ? 1 16 16G O1P . O 0 ? ? ? 1 17 16G O2P . O 0 ? ? ? 1 18 16G O3P . O 0 ? ? ? 1 19 16G 2HOP . H 0 ? ? ? 0 20 16G 3HOP . H 0 ? ? ? 0 21 16G H1 . H 0 ? ? ? 1 22 16G H2 . H 0 ? ? ? 1 23 16G H3 . H 0 ? ? ? 1 24 16G H4 . H 0 ? ? ? 1 25 16G H5 . H 0 ? ? ? 1 26 16G 1H6 . H 0 ? ? ? 0 27 16G 2H6 . H 0 ? ? ? 0 28 16G 1H8 . H 0 ? ? ? 0 29 16G 2H8 . H 0 ? ? ? 0 30 16G 3H8 . H 0 ? ? ? 0 31 16G HN2 . H 0 ? ? ? 1 32 16G HO1 . H 0 ? ? ? 1 33 16G HO4 . H 0 ? ? ? 1 34 16G HO3 . H 0 ? ? ? 1 35 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 16G C1 C2 SING 1 16G C1 O5 SING 2 16G C1 O1 SING 3 16G C1 H1 SING 4 16G C2 C3 SING 5 16G C2 N2 SING 6 16G C2 H2 SING 7 16G C3 C4 SING 8 16G C3 O3 SING 9 16G C3 H3 SING 10 16G C4 C5 SING 11 16G C4 O4 SING 12 16G C4 H4 SING 13 16G C5 C6 SING 14 16G C5 O5 SING 15 16G C5 H5 SING 16 16G C6 O6 SING 17 16G C6 1H6 SING 18 16G C6 2H6 SING 19 16G C7 C8 SING 20 16G C7 N2 SING 21 16G C7 O7 DOUB 22 16G C8 1H8 SING 23 16G C8 2H8 SING 24 16G C8 3H8 SING 25 16G N2 HN2 SING 26 16G O1 HO1 SING 27 16G O3 HO3 SING 28 16G O4 HO4 SING 29 16G O6 P SING 30 16G P O1P DOUB 31 16G P O2P SING 32 16G P O3P SING 33 16G O2P 2HOP SING 34 16G O3P 3HOP SING 35 # data_16P # _chem_comp.id 16P _chem_comp.name 3,6,9,12,15,18-HEXAOXAICOSANE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C14 H30 O6' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 294.387 _chem_comp.formula_weight ? # _pdbx_chem_comp_descriptor.comp_id 16P _pdbx_chem_comp_descriptor.type SMILES _pdbx_chem_comp_descriptor.descriptor CCOCCOCCOCCOCCOCCOCC _pdbx_chem_comp_descriptor.program OpenEye _pdbx_chem_comp_descriptor.program_version 1.4.0 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_ordinal 16P C1 . C 0 -30.067 5.911 28.835 1 N 1 16P C2 . C 0 -31.470 6.255 29.273 1 N 2 16P O1 . O 0 -31.771 6.086 30.676 1 N 3 16P C3 . C 0 -32.796 7.074 30.869 1 N 4 16P C4 . C 0 -33.717 6.836 32.048 1 N 5 16P O2 . O 0 -34.553 5.748 31.690 1 N 6 16P C5 . C 0 -35.439 5.445 32.763 1 N 7 16P C6 . C 0 -36.314 4.273 32.363 1 N 8 16P O3 . O 0 -35.469 3.173 32.076 1 N 9 16P C7 . C 0 -36.248 1.972 32.081 1 N 10 16P C8 . C 0 -35.373 0.775 31.742 1 N 11 16P O4 . O 0 -34.302 0.720 32.696 1 N 12 16P C9 . C 0 -33.399 -0.363 32.491 1 N 13 16P C10 . C 0 -32.433 -0.332 33.668 1 N 14 16P O5 . O 0 -33.195 -0.389 34.866 1 N 15 16P C11 . C 0 -32.358 -0.510 36.011 1 N 16 16P C12 . C 0 -33.206 -0.317 37.260 1 N 17 16P O6 . O 0 -33.830 0.961 37.214 1 N 18 16P C13 . C 0 -34.433 1.356 38.451 1 N 19 16P C14 . C 0 -34.458 2.873 38.538 1 N 20 16P 1H1 . H 0 -30.035 5.827 27.739 0 N 21 16P 2H1 . H 0 -29.376 6.702 29.163 0 N 22 16P 3H1 . H 0 -29.767 4.953 29.285 0 N 23 16P 1H2 . H 0 -31.634 7.316 29.032 0 N 24 16P 2H2 . H 0 -32.125 5.546 28.745 0 N 25 16P 1H3 . H 0 -32.297 8.041 31.028 0 N 26 16P 2H3 . H 0 -33.431 7.035 29.972 0 N 27 16P 1H4 . H 0 -33.135 6.594 32.949 0 N 28 16P 2H4 . H 0 -34.310 7.734 32.277 0 N 29 16P 1H5 . H 0 -34.858 5.184 33.660 0 N 30 16P 2H5 . H 0 -36.068 6.320 32.985 0 N 31 16P 1H6 . H 0 -36.907 4.533 31.474 0 N 32 16P 2H6 . H 0 -37.007 4.019 33.179 0 N 33 16P 1H7 . H 0 -37.050 2.058 31.333 0 N 34 16P 2H7 . H 0 -36.680 1.829 33.083 0 N 35 16P 1H8 . H 0 -35.967 -0.149 31.792 0 N 36 16P 2H8 . H 0 -34.970 0.875 30.723 0 N 37 16P 1H9 . H 0 -33.941 -1.320 32.459 0 N 38 16P 2H9 . H 0 -32.868 -0.267 31.533 0 N 39 16P 1H10 . H 0 -31.751 -1.193 33.616 0 N 40 16P 2H10 . H 0 -31.832 0.589 33.643 0 N 41 16P 1H11 . H 0 -31.894 -1.507 36.028 0 N 42 16P 2H11 . H 0 -31.565 0.251 35.976 0 N 43 16P 1H12 . H 0 -33.977 -1.101 37.305 0 N 44 16P 2H12 . H 0 -32.566 -0.382 38.152 0 N 45 16P 1H13 . H 0 -35.461 0.968 38.498 0 N 46 16P 2H13 . H 0 -33.850 0.949 39.291 0 N 47 16P 1H14 . H 0 -34.464 3.180 39.594 0 N 48 16P 2H14 . H 0 -33.566 3.283 38.042 0 N 49 16P 3H14 . H 0 -35.362 3.254 38.041 0 N 50 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_ordinal 16P C1 C2 SING N 1 16P C1 1H1 SING N 2 16P C1 2H1 SING N 3 16P C1 3H1 SING N 4 16P C2 O1 SING N 5 16P C2 1H2 SING N 6 16P C2 2H2 SING N 7 16P O1 C3 SING N 8 16P C3 C4 SING N 9 16P C3 1H3 SING N 10 16P C3 2H3 SING N 11 16P C4 O2 SING N 12 16P C4 1H4 SING N 13 16P C4 2H4 SING N 14 16P O2 C5 SING N 15 16P C5 C6 SING N 16 16P C5 1H5 SING N 17 16P C5 2H5 SING N 18 16P C6 O3 SING N 19 16P C6 1H6 SING N 20 16P C6 2H6 SING N 21 16P O3 C7 SING N 22 16P C7 C8 SING N 23 16P C7 1H7 SING N 24 16P C7 2H7 SING N 25 16P C8 O4 SING N 26 16P C8 1H8 SING N 27 16P C8 2H8 SING N 28 16P O4 C9 SING N 29 16P C9 C10 SING N 30 16P C9 1H9 SING N 31 16P C9 2H9 SING N 32 16P C10 O5 SING N 33 16P C10 1H10 SING N 34 16P C10 2H10 SING N 35 16P O5 C11 SING N 36 16P C11 C12 SING N 37 16P C11 1H11 SING N 38 16P C11 2H11 SING N 39 16P C12 O6 SING N 40 16P C12 1H12 SING N 41 16P C12 2H12 SING N 42 16P O6 C13 SING N 43 16P C13 C14 SING N 44 16P C13 1H13 SING N 45 16P C13 2H13 SING N 46 16P C14 1H14 SING N 47 16P C14 2H14 SING N 48 16P C14 3H14 SING N 49 # data_170 # _chem_comp.id 170 _chem_comp.name ;(2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ETHYL]AMINO}-2-OXOPYRAZIN-1(2H)-YL]-N-[5-CHLORO-2-(1H-TETRAZOL-1-YL)BENZYL]ACETAMIDE ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C21 H17 N9 O3 CL2 F2' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 552.327 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 170 C8 . C 0 19.885 -14.493 26.092 1 1 170 C2 . C 0 19.809 -15.892 25.716 1 2 170 N1 . N 0 20.884 -16.499 25.055 1 3 170 C4 . C 0 22.063 -15.864 24.698 1 4 170 C5 . C 0 22.184 -14.477 25.045 1 5 170 C6 . C 0 21.099 -13.817 25.744 1 6 170 C11 . C 0 18.542 -16.722 25.922 1 7 170 C1 . C 0 17.927 -17.156 24.605 1 8 170 N18 . N 0 17.239 -16.049 23.918 1 9 170 C21 . C 0 17.943 -15.375 22.884 1 10 170 C22 . C 0 17.422 -14.138 22.276 1 11 170 N23 . N 0 18.145 -13.509 21.290 1 12 170 C24 . C 0 19.445 -13.924 20.814 1 13 170 C25 . C 0 19.952 -15.078 21.446 1 14 170 N3 . N 0 19.219 -15.785 22.393 1 15 170 O28 . O 0 16.347 -13.676 22.647 1 16 170 CL2 . CL 0 20.294 -13.068 19.627 0 17 170 C33 . C 0 17.612 -12.270 20.689 1 18 170 C34 . C 0 16.136 -12.412 20.352 1 19 170 N37 . N 0 15.399 -11.312 20.555 1 20 170 O38 . O 0 15.696 -13.463 19.897 1 21 170 C39 . C 0 13.962 -11.352 20.248 1 22 170 C40 . C 0 13.105 -11.355 21.507 1 23 170 C43 . C 0 13.096 -10.161 22.309 1 24 170 C44 . C 0 12.284 -10.195 23.495 1 25 170 C45 . C 0 11.504 -11.337 23.899 1 26 170 C50 . C 0 12.334 -12.497 21.900 1 27 170 C47 . C 0 11.510 -12.522 23.098 1 28 170 F1 . F 0 18.832 -17.878 26.542 1 29 170 F2 . F 0 17.618 -16.078 26.655 1 30 170 CL1 . CL 0 12.238 -8.757 24.485 0 31 170 O1 . O 0 20.772 -17.803 24.723 1 32 170 N14 . N 0 13.235 -15.703 20.545 1 33 170 N13 . N 0 12.384 -15.232 19.803 1 34 170 N12 . N 0 11.967 -14.102 20.201 1 35 170 N11 . N 0 12.475 -13.668 21.215 1 36 170 C46 . C 0 13.351 -14.726 21.584 1 37 170 1H1 . H 0 ? ? ? 0 38 170 2H1 . H 0 ? ? ? 0 39 170 HN1 . H 0 ? ? ? 1 40 170 H4 . H 0 ? ? ? 1 41 170 H5 . H 0 ? ? ? 1 42 170 H6 . H 0 ? ? ? 1 43 170 H8 . H 0 ? ? ? 1 44 170 H25 . H 0 ? ? ? 1 45 170 1H33 . H 0 ? ? ? 0 46 170 2H33 . H 0 ? ? ? 0 47 170 H37 . H 0 ? ? ? 1 48 170 1H39 . H 0 ? ? ? 0 49 170 2H39 . H 0 ? ? ? 0 50 170 H43 . H 0 ? ? ? 1 51 170 H45 . H 0 ? ? ? 1 52 170 H47 . H 0 ? ? ? 1 53 170 H46 . H 0 ? ? ? 1 54 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 170 C8 C2 AROM 1 170 C8 C6 AROM 2 170 C8 H8 SING 3 170 C2 N1 AROM 4 170 C2 C11 SING 5 170 N1 C4 AROM 6 170 N1 O1 SING 7 170 C4 C5 AROM 8 170 C4 H4 SING 9 170 C5 C6 AROM 10 170 C5 H5 SING 11 170 C6 H6 SING 12 170 C11 C1 SING 13 170 C11 F1 SING 14 170 C11 F2 SING 15 170 C1 N18 SING 16 170 C1 1H1 SING 17 170 C1 2H1 SING 18 170 N18 C21 SING 19 170 N18 HN1 SING 20 170 C21 C22 SING 21 170 C21 N3 DOUB 22 170 C22 N23 SING 23 170 C22 O28 DOUB 24 170 N23 C24 SING 25 170 N23 C33 SING 26 170 C24 C25 DOUB 27 170 C24 CL2 SING 28 170 C25 N3 SING 29 170 C25 H25 SING 30 170 C33 C34 SING 31 170 C33 1H33 SING 32 170 C33 2H33 SING 33 170 C34 N37 SING 34 170 C34 O38 DOUB 35 170 N37 C39 SING 36 170 N37 H37 SING 37 170 C39 C40 SING 38 170 C39 1H39 SING 39 170 C39 2H39 SING 40 170 C40 C43 DOUB 41 170 C40 C50 SING 42 170 C43 C44 SING 43 170 C43 H43 SING 44 170 C44 C45 DOUB 45 170 C44 CL1 SING 46 170 C45 C47 SING 47 170 C45 H45 SING 48 170 C50 C47 DOUB 49 170 C50 N11 SING 50 170 C47 H47 SING 51 170 N14 N13 SING 52 170 N14 C46 DOUB 53 170 N13 N12 DOUB 54 170 N12 N11 SING 55 170 N11 C46 SING 56 170 C46 H46 SING 57 # data_171 # _chem_comp.id 171 _chem_comp.name '2-PHENYLAMINO-ETHANESULFONIC ACID' _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C8 H11 N1 O3 S1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 201.240 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 171 'C3'' . C 0 19.828 24.232 -4.388 1 1 171 'C2'' . C 0 21.210 24.244 -4.008 1 2 171 'C1'' . C 0 21.621 24.612 -2.700 1 3 171 'C6'' . C 0 20.637 24.968 -1.731 1 4 171 N . N 0 22.944 24.605 -2.378 1 5 171 C1 . C 0 23.398 23.221 -2.407 1 6 171 C2 . C 0 24.830 22.767 -2.061 1 7 171 S . S 0 24.549 21.115 -2.298 1 8 171 O1 . O 0 25.761 20.323 -1.964 1 9 171 O2 . O 0 23.358 20.765 -1.497 1 10 171 O3 . O 0 24.211 20.888 -3.754 1 11 171 'C5'' . C 0 19.268 24.954 -2.109 1 12 171 'C4'' . C 0 18.853 24.589 -3.416 1 13 171 'H2'' . H 0 ? ? ? 1 14 171 'H3'' . H 0 ? ? ? 1 15 171 'H4'' . H 0 ? ? ? 1 16 171 'H5'' . H 0 ? ? ? 1 17 171 'H6'' . H 0 ? ? ? 1 18 171 HN . H 0 ? ? ? 1 19 171 1H1 . H 0 ? ? ? 0 20 171 2H1 . H 0 ? ? ? 0 21 171 1H2 . H 0 ? ? ? 0 22 171 2H2 . H 0 ? ? ? 0 23 171 HO . H 0 ? ? ? 1 24 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 171 'C3'' 'C2'' AROM 1 171 'C3'' 'C4'' AROM 2 171 'C3'' 'H3'' SING 3 171 'C2'' 'C1'' AROM 4 171 'C2'' 'H2'' SING 5 171 'C1'' 'C6'' AROM 6 171 'C1'' N SING 7 171 'C6'' 'C5'' AROM 8 171 'C6'' 'H6'' SING 9 171 N C1 SING 10 171 N HN SING 11 171 C1 C2 SING 12 171 C1 1H1 SING 13 171 C1 2H1 SING 14 171 C2 S SING 15 171 C2 1H2 SING 16 171 C2 2H2 SING 17 171 S O1 DOUB 18 171 S O2 DOUB 19 171 S O3 SING 20 171 O3 HO SING 21 171 'C5'' 'C4'' AROM 22 171 'C5'' 'H5'' SING 23 171 'C4'' 'H4'' SING 24 # data_172 # _chem_comp.id 172 _chem_comp.name 2-AMINO-5-HYDROXY-BENZIMIDAZOLE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C7 H7 N3 O1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 149.152 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 172 C1 . C 0 ? ? ? 1 1 172 C2 . C 0 ? ? ? 1 2 172 C3 . C 0 ? ? ? 1 3 172 C4 . C 0 ? ? ? 1 4 172 C5 . C 0 ? ? ? 1 5 172 C6 . C 0 ? ? ? 1 6 172 N10 . N 0 ? ? ? 1 7 172 C11 . C 0 ? ? ? 1 8 172 N12 . N 0 ? ? ? 1 9 172 N14 . N 0 ? ? ? 1 10 172 O17 . O 0 ? ? ? 1 11 172 1H14 . H 0 ? ? ? 0 12 172 2H14 . H 0 ? ? ? 0 13 172 H12 . H 0 ? ? ? 1 14 172 HC5 . H 0 ? ? ? 1 15 172 HC2 . H 0 ? ? ? 1 16 172 HC6 . H 0 ? ? ? 1 17 172 H17 . H 0 ? ? ? 1 18 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 172 C1 C2 AROM 1 172 C1 C6 AROM 2 172 C1 O17 SING 3 172 C2 C3 AROM 4 172 C2 HC2 SING 5 172 C3 C4 AROM 6 172 C3 N10 AROM 7 172 C4 C5 AROM 8 172 C4 N12 AROM 9 172 C5 C6 AROM 10 172 C5 HC5 SING 11 172 C6 HC6 SING 12 172 N10 C11 AROM 13 172 C11 N12 AROM 14 172 C11 N14 SING 15 172 N12 H12 SING 16 172 N14 1H14 SING 17 172 N14 2H14 SING 18 172 O17 H17 SING 19 # data_173 # _chem_comp.id 173 _chem_comp.name 'BENZOYL-FORMIC ACID' _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C8 H6 O3' _chem_comp.pdbx_synonyms 'OXO(PHENYL)ACETIC ACID' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 150.134 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 173 O1B . O 0 69.102 58.390 -5.197 1 1 173 C1 . C 0 68.506 57.321 -4.972 1 2 173 O1A . O 0 67.304 57.231 -4.596 1 3 173 C2 . C 0 69.212 55.992 -5.189 1 4 173 O2 . O 0 68.659 55.048 -4.637 1 5 173 C1G . C 0 70.348 55.794 -5.995 1 6 173 C2D . C 0 71.245 56.775 -6.379 1 7 173 C2E . C 0 72.352 56.503 -7.205 1 8 173 C3 . C 0 72.593 55.229 -7.683 1 9 173 C1E . C 0 71.702 54.239 -7.317 1 10 173 C1D . C 0 70.603 54.527 -6.497 1 11 173 H1D . H 0 ? ? ? 1 12 173 H2D . H 0 ? ? ? 1 13 173 H1E . H 0 ? ? ? 1 14 173 H2E . H 0 ? ? ? 1 15 173 H3 . H 0 ? ? ? 1 16 173 HOX . H 0 ? ? ? 1 17 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 173 O1B C1 SING 1 173 O1B HOX SING 2 173 C1 O1A DOUB 3 173 C1 C2 SING 4 173 C2 O2 DOUB 5 173 C2 C1G SING 6 173 C1G C2D AROM 7 173 C1G C1D AROM 8 173 C2D C2E AROM 9 173 C2D H2D SING 10 173 C2E C3 AROM 11 173 C2E H2E SING 12 173 C3 C1E AROM 13 173 C3 H3 SING 14 173 C1E C1D AROM 15 173 C1E H1E SING 16 173 C1D H1D SING 17 # data_174 # _chem_comp.id 174 _chem_comp.name '4-CHLORO-BENZOIC ACID' _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C7 H5 O2 CL1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 156.568 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 174 CL4 . CL 0 -19.787 95.862 18.541 0 1 174 C4 . C 0 -19.932 94.201 19.219 1 2 174 C5 . C 0 -18.817 93.715 19.901 1 3 174 C6 . C 0 -18.847 92.452 20.466 1 4 174 C3 . C 0 -21.099 93.428 19.089 1 5 174 C2 . C 0 -21.127 92.158 19.664 1 6 174 C1 . C 0 -19.996 91.681 20.342 1 7 174 C . C 0 -19.962 90.330 20.989 1 8 174 O1 . O 0 -20.968 89.592 20.924 1 9 174 O2 . O 0 -18.919 89.991 21.597 1 10 174 HO1 . H 0 ? ? ? 1 11 174 H2 . H 0 ? ? ? 1 12 174 H3 . H 0 ? ? ? 1 13 174 H5 . H 0 ? ? ? 1 14 174 H6 . H 0 ? ? ? 1 15 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 174 CL4 C4 SING 1 174 C4 C5 AROM 2 174 C4 C3 AROM 3 174 C5 C6 AROM 4 174 C5 H5 SING 5 174 C6 C1 AROM 6 174 C6 H6 SING 7 174 C3 C2 AROM 8 174 C3 H3 SING 9 174 C2 C1 AROM 10 174 C2 H2 SING 11 174 C1 C SING 12 174 C O1 SING 13 174 C O2 DOUB 14 174 O1 HO1 SING 15 # data_175 # _chem_comp.id 175 _chem_comp.name 3,5-DIHYDRO-5-METHYLIDENE-4H-IMIDAZOL-4-ON _chem_comp.type 'L-peptide linking' _chem_comp.pdbx_type ATOMP _chem_comp.formula 'C8 H16 N4 O3' _chem_comp.mon_nstd_parent_comp_id 'ALA, SER, GLY' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 216.239 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 175 N . N 0 99.942 43.781 81.690 1 1 175 C0 . C 0 101.121 43.579 82.499 1 2 175 C2 . C 0 101.775 44.821 83.113 1 3 175 CB . C 0 102.139 42.756 81.699 1 4 175 N2 . N 0 102.861 45.359 82.824 1 5 175 C3 . C 0 103.048 46.626 83.576 1 6 175 C5 . C 0 101.777 46.636 84.329 1 7 175 O6 . O 0 101.377 47.660 84.958 1 8 175 C4 . C 0 104.141 47.584 83.544 1 9 175 N0 . N 0 101.031 45.544 84.095 1 10 175 CA . C 0 99.666 45.986 83.658 1 11 175 N5 . N 0 104.192 48.337 84.840 1 12 175 C . C 0 98.802 46.671 82.613 1 13 175 O . O 0 99.233 46.711 81.468 1 14 175 OXT . O 0 ? ? ? 1 15 175 HXT . H 0 ? ? ? 1 16 175 1HA . H 0 ? ? ? 0 17 175 2HA . H 0 ? ? ? 0 18 175 2HN . H 0 ? ? ? 0 19 175 H3 . H 0 ? ? ? 1 20 175 1H4 . H 0 ? ? ? 0 21 175 2H4 . H 0 ? ? ? 0 22 175 1HN5 . H 0 ? ? ? 0 23 175 2HN5 . H 0 ? ? ? 0 24 175 H2 . H 0 ? ? ? 1 25 175 HC0 . H 0 ? ? ? 1 26 175 1HB . H 0 ? ? ? 0 27 175 2HB . H 0 ? ? ? 0 28 175 3HB . H 0 ? ? ? 0 29 175 H . H 0 ? ? ? 1 30 175 HN2 . H 0 ? ? ? 1 31 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 175 N C0 SING 1 175 N H SING 2 175 N HN2 SING 3 175 C0 C2 SING 4 175 C0 CB SING 5 175 C0 HC0 SING 6 175 C2 N2 SING 7 175 C2 N0 SING 8 175 C2 H2 SING 9 175 CB 1HB SING 10 175 CB 2HB SING 11 175 CB 3HB SING 12 175 N2 C3 SING 13 175 N2 2HN SING 14 175 C3 C5 SING 15 175 C3 C4 SING 16 175 C3 H3 SING 17 175 C5 O6 DOUB 18 175 C5 N0 SING 19 175 C4 N5 SING 20 175 C4 1H4 SING 21 175 C4 2H4 SING 22 175 N0 CA SING 23 175 CA C SING 24 175 CA 1HA SING 25 175 CA 2HA SING 26 175 N5 1HN5 SING 27 175 N5 2HN5 SING 28 175 C O DOUB 29 175 C OXT SING 30 175 OXT HXT SING 31 # data_176 # _chem_comp.id 176 _chem_comp.name ;1-(2-AMINO-3,3-DIPHENYL-PROPIONYL)-PYRROLIDINE-3-CARBOXYLIC ACID 2,5-DICHLORO-BENZYLAMIDE ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C27 H27 N3 O2 CL2' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 496.435 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 176 N0 . N 0 15.866 -16.758 23.503 1 1 176 CA0 . C 0 17.155 -16.101 23.455 1 2 176 CB0 . C 0 17.776 -15.963 24.883 1 3 176 CG1 . C 0 19.212 -15.426 24.996 1 4 176 CD1 . C 0 20.202 -15.825 24.133 1 5 176 CE1 . C 0 21.495 -15.376 24.301 1 6 176 CZ1 . C 0 21.812 -14.524 25.331 1 7 176 CE2 . C 0 20.824 -14.113 26.190 1 8 176 CD2 . C 0 19.534 -14.562 26.022 1 9 176 CG2 . C 0 17.664 -17.206 25.753 1 10 176 CD3 . C 0 17.835 -18.474 25.213 1 11 176 CE3 . C 0 17.741 -19.579 26.035 1 12 176 CZ2 . C 0 17.482 -19.419 27.382 1 13 176 CE4 . C 0 17.315 -18.150 27.911 1 14 176 CD4 . C 0 17.402 -17.037 27.104 1 15 176 C0 . C 0 16.870 -14.737 22.867 1 16 176 O0 . O 0 15.914 -14.063 23.291 1 17 176 N . N 0 17.684 -14.269 21.903 1 18 176 CD . C 0 18.843 -14.948 21.324 1 19 176 CA . C 0 17.452 -13.016 21.199 1 20 176 CB . C 0 18.529 -13.028 20.111 1 21 176 CG . C 0 19.638 -13.803 20.746 1 22 176 C . C 0 16.026 -12.826 20.659 1 23 176 O . O 0 15.673 -13.481 19.673 1 24 176 'N'' . N 0 15.243 -11.897 21.241 1 25 176 'CA'' . C 0 13.892 -11.601 20.808 1 26 176 'CB'' . C 0 12.915 -11.557 21.977 1 27 176 'CG'' . C 0 12.046 -12.569 22.279 1 28 176 'CD'' . C 0 11.137 -12.598 23.322 1 29 176 'CE'' . C 0 11.081 -11.502 24.163 1 30 176 CD* . C 0 11.944 -10.462 23.882 1 31 176 CG* . C 0 12.830 -10.494 22.824 1 32 176 CL1 . CL 0 12.089 -13.895 21.207 0 33 176 CL2 . CL 0 11.928 -9.060 24.855 0 34 176 HA . H 0 ? ? ? 1 35 176 1HB . H 0 ? ? ? 0 36 176 2HB . H 0 ? ? ? 0 37 176 1HG . H 0 ? ? ? 0 38 176 2HG . H 0 ? ? ? 0 39 176 1HD . H 0 ? ? ? 0 40 176 2HD . H 0 ? ? ? 0 41 176 'HN'' . H 0 ? ? ? 1 42 176 1HA1 . H 0 ? ? ? 0 43 176 2HA1 . H 0 ? ? ? 0 44 176 'HD'' . H 0 ? ? ? 1 45 176 'HE'' . H 0 ? ? ? 1 46 176 HG* . H 0 ? ? ? 1 47 176 1HN0 . H 0 ? ? ? 0 48 176 2HN0 . H 0 ? ? ? 0 49 176 HA0 . H 0 ? ? ? 1 50 176 HB0 . H 0 ? ? ? 1 51 176 HD1 . H 0 ? ? ? 1 52 176 HE1 . H 0 ? ? ? 1 53 176 HZ1 . H 0 ? ? ? 1 54 176 HE2 . H 0 ? ? ? 1 55 176 HD2 . H 0 ? ? ? 1 56 176 HD3 . H 0 ? ? ? 1 57 176 HE3 . H 0 ? ? ? 1 58 176 HZ2 . H 0 ? ? ? 1 59 176 HE4 . H 0 ? ? ? 1 60 176 HD4 . H 0 ? ? ? 1 61 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 176 N0 CA0 SING 1 176 N0 1HN0 SING 2 176 N0 2HN0 SING 3 176 CA0 CB0 SING 4 176 CA0 C0 SING 5 176 CA0 HA0 SING 6 176 CB0 CG1 SING 7 176 CB0 CG2 SING 8 176 CB0 HB0 SING 9 176 CG1 CD1 AROM 10 176 CG1 CD2 AROM 11 176 CD1 CE1 AROM 12 176 CD1 HD1 SING 13 176 CE1 CZ1 AROM 14 176 CE1 HE1 SING 15 176 CZ1 CE2 AROM 16 176 CZ1 HZ1 SING 17 176 CE2 CD2 AROM 18 176 CE2 HE2 SING 19 176 CD2 HD2 SING 20 176 CG2 CD3 AROM 21 176 CG2 CD4 AROM 22 176 CD3 CE3 AROM 23 176 CD3 HD3 SING 24 176 CE3 CZ2 AROM 25 176 CE3 HE3 SING 26 176 CZ2 CE4 AROM 27 176 CZ2 HZ2 SING 28 176 CE4 CD4 AROM 29 176 CE4 HE4 SING 30 176 CD4 HD4 SING 31 176 C0 O0 DOUB 32 176 C0 N SING 33 176 N CD SING 34 176 N CA SING 35 176 CD CG SING 36 176 CD 1HD SING 37 176 CD 2HD SING 38 176 CA CB SING 39 176 CA C SING 40 176 CA HA SING 41 176 CB CG SING 42 176 CB 1HB SING 43 176 CB 2HB SING 44 176 CG 1HG SING 45 176 CG 2HG SING 46 176 C O DOUB 47 176 C 'N'' SING 48 176 'N'' 'CA'' SING 49 176 'N'' 'HN'' SING 50 176 'CA'' 'CB'' SING 51 176 'CA'' 1HA1 SING 52 176 'CA'' 2HA1 SING 53 176 'CB'' 'CG'' AROM 54 176 'CB'' CG* AROM 55 176 'CG'' 'CD'' AROM 56 176 'CG'' CL1 SING 57 176 'CD'' 'CE'' AROM 58 176 'CD'' 'HD'' SING 59 176 'CE'' CD* AROM 60 176 'CE'' 'HE'' SING 61 176 CD* CG* AROM 62 176 CD* CL2 SING 63 176 CG* HG* SING 64 # data_177 # _chem_comp.id 177 _chem_comp.name ;1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C24 H35 N4 O4 CL1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 479.018 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 177 CB0 . C 0 18.354 -15.511 24.511 1 1 177 CG1 . C 0 19.695 -14.806 24.294 1 2 177 CG2 . C 0 18.608 -16.781 25.324 1 3 177 CD1 . C 0 20.382 -14.475 25.597 1 4 177 CD2 . C 0 19.239 -16.465 26.659 1 5 177 CE0 . C 0 20.560 -15.725 26.448 1 6 177 C0 . C 0 17.119 -14.542 22.567 1 7 177 O0 . O 0 16.061 -14.049 23.021 1 8 177 N0 . N 0 16.539 -16.774 23.316 1 9 177 CA0 . C 0 17.679 -15.831 23.155 1 10 177 N . N 0 17.796 -13.986 21.540 1 11 177 CD . C 0 18.995 -14.558 20.896 1 12 177 CA . C 0 17.394 -12.749 20.862 1 13 177 CB . C 0 18.204 -12.809 19.572 1 14 177 CG . C 0 19.476 -13.404 20.029 1 15 177 C . C 0 15.898 -12.730 20.553 1 16 177 O . O 0 15.343 -13.748 20.118 1 17 177 'N'' . N 0 15.245 -11.606 20.835 1 18 177 'CA'' . C 0 13.817 -11.405 20.602 1 19 177 'CB'' . C 0 13.003 -11.410 21.872 1 20 177 'CG'' . C 0 12.166 -12.488 22.152 1 21 177 'CD'' . C 0 11.289 -12.426 23.258 1 22 177 'CE'' . C 0 11.265 -11.316 24.076 1 23 177 CD* . C 0 12.101 -10.215 23.820 1 24 177 CG* . C 0 12.963 -10.277 22.708 1 25 177 CL . CL 0 12.061 -8.812 24.799 0 26 177 OL . O 0 12.402 -13.662 21.467 1 27 177 CF . C 0 12.934 -14.707 22.293 1 28 177 CH . C 0 12.702 -16.066 21.672 1 29 177 OH . O 0 12.695 -17.082 22.368 1 30 177 N2 . N 0 12.530 -16.090 20.355 1 31 177 CM . C 0 12.259 -17.304 19.583 1 32 177 CN . C 0 10.860 -17.844 19.886 1 33 177 HA . H 0 ? ? ? 1 34 177 1HB . H 0 ? ? ? 0 35 177 2HB . H 0 ? ? ? 0 36 177 1HG . H 0 ? ? ? 0 37 177 2HG . H 0 ? ? ? 0 38 177 1HD . H 0 ? ? ? 0 39 177 2HD . H 0 ? ? ? 0 40 177 HA0 . H 0 ? ? ? 1 41 177 1H0 . H 0 ? ? ? 0 42 177 2H0 . H 0 ? ? ? 0 43 177 HB0 . H 0 ? ? ? 1 44 177 1HG1 . H 0 ? ? ? 0 45 177 2HG1 . H 0 ? ? ? 0 46 177 1HG2 . H 0 ? ? ? 0 47 177 2HG2 . H 0 ? ? ? 0 48 177 1HD1 . H 0 ? ? ? 0 49 177 2HD1 . H 0 ? ? ? 0 50 177 1HD2 . H 0 ? ? ? 0 51 177 2HD2 . H 0 ? ? ? 0 52 177 1HE0 . H 0 ? ? ? 0 53 177 2HE0 . H 0 ? ? ? 0 54 177 'H'' . H 0 ? ? ? 1 55 177 '1HA'' . H 0 ? ? ? 0 56 177 '2HA'' . H 0 ? ? ? 0 57 177 HG* . H 0 ? ? ? 1 58 177 'HE'' . H 0 ? ? ? 1 59 177 'HD'' . H 0 ? ? ? 1 60 177 1HF . H 0 ? ? ? 0 61 177 2HF . H 0 ? ? ? 0 62 177 HN2 . H 0 ? ? ? 1 63 177 1HM . H 0 ? ? ? 0 64 177 2HM . H 0 ? ? ? 0 65 177 1HN . H 0 ? ? ? 0 66 177 2HN . H 0 ? ? ? 0 67 177 3HN . H 0 ? ? ? 0 68 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 177 CB0 CG1 SING 1 177 CB0 CG2 SING 2 177 CB0 CA0 SING 3 177 CB0 HB0 SING 4 177 CG1 CD1 SING 5 177 CG1 1HG1 SING 6 177 CG1 2HG1 SING 7 177 CG2 CD2 SING 8 177 CG2 1HG2 SING 9 177 CG2 2HG2 SING 10 177 CD1 CE0 SING 11 177 CD1 1HD1 SING 12 177 CD1 2HD1 SING 13 177 CD2 CE0 SING 14 177 CD2 1HD2 SING 15 177 CD2 2HD2 SING 16 177 CE0 1HE0 SING 17 177 CE0 2HE0 SING 18 177 C0 O0 DOUB 19 177 C0 CA0 SING 20 177 C0 N SING 21 177 N0 CA0 SING 22 177 N0 1H0 SING 23 177 N0 2H0 SING 24 177 CA0 HA0 SING 25 177 N CD SING 26 177 N CA SING 27 177 CD CG SING 28 177 CD 1HD SING 29 177 CD 2HD SING 30 177 CA CB SING 31 177 CA C SING 32 177 CA HA SING 33 177 CB CG SING 34 177 CB 1HB SING 35 177 CB 2HB SING 36 177 CG 1HG SING 37 177 CG 2HG SING 38 177 C O DOUB 39 177 C 'N'' SING 40 177 'N'' 'CA'' SING 41 177 'N'' 'H'' SING 42 177 'CA'' 'CB'' SING 43 177 'CA'' '1HA'' SING 44 177 'CA'' '2HA'' SING 45 177 'CB'' 'CG'' AROM 46 177 'CB'' CG* AROM 47 177 'CG'' 'CD'' AROM 48 177 'CG'' OL SING 49 177 'CD'' 'CE'' AROM 50 177 'CD'' 'HD'' SING 51 177 'CE'' CD* AROM 52 177 'CE'' 'HE'' SING 53 177 CD* CG* AROM 54 177 CD* CL SING 55 177 CG* HG* SING 56 177 OL CF SING 57 177 CF CH SING 58 177 CF 1HF SING 59 177 CF 2HF SING 60 177 CH OH DOUB 61 177 CH N2 SING 62 177 N2 CM SING 63 177 N2 HN2 SING 64 177 CM CN SING 65 177 CM 1HM SING 66 177 CM 2HM SING 67 177 CN 1HN SING 68 177 CN 2HN SING 69 177 CN 3HN SING 70 # data_178 # _chem_comp.id 178 _chem_comp.name 4-(4-HYDROXY-3-ISOPROPYLPHENYLTHIO)-2-ISOPROPYLPHENOL _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C18 H22 O2 S1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 302.431 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 178 O . O 0 41.774 44.850 -23.613 1 1 178 C1 . C 0 40.936 44.027 -22.895 1 2 178 C2 . C 0 39.539 44.279 -22.867 1 3 178 C2A . C 0 38.969 45.446 -23.620 1 4 178 C2B . C 0 38.272 46.392 -22.656 1 5 178 C2G . C 0 37.979 44.954 -24.658 1 6 178 C3 . C 0 38.694 43.431 -22.131 1 7 178 C4 . C 0 39.233 42.338 -21.427 1 8 178 C5 . C 0 40.618 42.091 -21.457 1 9 178 C6 . C 0 41.465 42.927 -22.185 1 10 178 S . S 0 38.209 41.315 -20.537 1 11 178 'O'' . O 0 36.448 44.856 -16.176 1 12 178 'C1'' . C 0 36.866 44.028 -17.193 1 13 178 'C2'' . C 0 38.236 43.686 -17.319 1 14 178 C2X . C 0 39.241 44.225 -16.342 1 15 178 C2Y . C 0 39.938 43.076 -15.634 1 16 178 C2Z . C 0 40.268 45.070 -17.072 1 17 178 'C3'' . C 0 38.648 42.842 -18.361 1 18 178 'C4'' . C 0 37.705 42.338 -19.276 1 19 178 'C5'' . C 0 36.347 42.678 -19.150 1 20 178 'C6'' . C 0 35.926 43.517 -18.118 1 21 178 HO . H 0 ? ? ? 1 22 178 H3 . H 0 ? ? ? 1 23 178 H5 . H 0 ? ? ? 1 24 178 H6 . H 0 ? ? ? 1 25 178 H2A . H 0 ? ? ? 1 26 178 1H2B . H 0 ? ? ? 0 27 178 2H2B . H 0 ? ? ? 0 28 178 3H2B . H 0 ? ? ? 0 29 178 1H2G . H 0 ? ? ? 0 30 178 2H2G . H 0 ? ? ? 0 31 178 3H2G . H 0 ? ? ? 0 32 178 'HO'' . H 0 ? ? ? 1 33 178 'H3'' . H 0 ? ? ? 1 34 178 'H5'' . H 0 ? ? ? 1 35 178 'H6'' . H 0 ? ? ? 1 36 178 H2X . H 0 ? ? ? 1 37 178 1H2Y . H 0 ? ? ? 0 38 178 2H2Y . H 0 ? ? ? 0 39 178 3H2Y . H 0 ? ? ? 0 40 178 1H2Z . H 0 ? ? ? 0 41 178 2H2Z . H 0 ? ? ? 0 42 178 3H2Z . H 0 ? ? ? 0 43 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 178 O C1 SING 1 178 O HO SING 2 178 C1 C2 AROM 3 178 C1 C6 AROM 4 178 C2 C2A SING 5 178 C2 C3 AROM 6 178 C2A C2B SING 7 178 C2A C2G SING 8 178 C2A H2A SING 9 178 C2B 1H2B SING 10 178 C2B 2H2B SING 11 178 C2B 3H2B SING 12 178 C2G 1H2G SING 13 178 C2G 2H2G SING 14 178 C2G 3H2G SING 15 178 C3 C4 AROM 16 178 C3 H3 SING 17 178 C4 C5 AROM 18 178 C4 S SING 19 178 C5 C6 AROM 20 178 C5 H5 SING 21 178 C6 H6 SING 22 178 S 'C4'' SING 23 178 'O'' 'C1'' SING 24 178 'O'' 'HO'' SING 25 178 'C1'' 'C2'' AROM 26 178 'C1'' 'C6'' AROM 27 178 'C2'' C2X SING 28 178 'C2'' 'C3'' AROM 29 178 C2X C2Y SING 30 178 C2X C2Z SING 31 178 C2X H2X SING 32 178 C2Y 1H2Y SING 33 178 C2Y 2H2Y SING 34 178 C2Y 3H2Y SING 35 178 C2Z 1H2Z SING 36 178 C2Z 2H2Z SING 37 178 C2Z 3H2Z SING 38 178 'C3'' 'C4'' AROM 39 178 'C3'' 'H3'' SING 40 178 'C4'' 'C5'' AROM 41 178 'C5'' 'C6'' AROM 42 178 'C5'' 'H5'' SING 43 178 'C6'' 'H6'' SING 44 # data_17H # _chem_comp.id 17H _chem_comp.name 17-HYDROXY-18A-HOMO-19-NOR-17ALPHA-PREGNA-4,9,11-TRIEN-3-ONE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C21 H28 O2' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 312.451 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 17H C2 . C 0 26.186 6.566 4.230 1 1 17H C4 . C 0 23.936 5.301 4.521 1 2 17H C7 . C 0 24.895 1.588 4.335 1 3 17H C6 . C 0 24.113 2.754 4.966 1 4 17H C9 . C 0 27.030 2.939 4.553 1 5 17H C11 . C 0 28.529 2.890 4.210 1 6 17H C1 . C 0 26.978 5.400 4.080 1 7 17H C3 . C 0 24.753 6.403 4.238 1 8 17H C5 . C 0 24.728 4.134 4.664 1 9 17H C8 . C 0 26.352 1.562 4.909 1 10 17H C10 . C 0 26.264 4.121 4.480 1 11 17H C12 . C 0 29.323 1.730 4.190 1 12 17H C13 . C 0 28.719 0.412 4.579 1 13 17H C14 . C 0 27.205 0.463 4.208 1 14 17H C15 . C 0 26.672 -0.975 4.350 1 15 17H C16 . C 0 27.928 -1.759 3.864 1 16 17H C17 . C 0 29.175 -0.779 3.776 1 17 17H C18 . C 0 28.782 0.299 6.217 1 18 17H C22 . C 0 30.112 0.760 7.021 1 19 17H C21 . C 0 30.200 -1.792 1.732 1 20 17H C20 . C 0 29.356 -0.520 2.278 1 21 17H O3 . O 0 24.053 7.596 3.948 1 22 17H O17 . O 0 30.317 -1.324 4.491 1 23 17H H17 . H 0 ? ? ? 1 24 17H 1H20 . H 0 ? ? ? 0 25 17H 2H20 . H 0 ? ? ? 0 26 17H 1H21 . H 0 ? ? ? 0 27 17H 2H21 . H 0 ? ? ? 0 28 17H 3H21 . H 0 ? ? ? 0 29 17H 1H16 . H 0 ? ? ? 0 30 17H 2H16 . H 0 ? ? ? 0 31 17H 1H15 . H 0 ? ? ? 0 32 17H 2H15 . H 0 ? ? ? 0 33 17H H14 . H 0 ? ? ? 1 34 17H H8 . H 0 ? ? ? 1 35 17H H11 . H 0 ? ? ? 1 36 17H H12 . H 0 ? ? ? 1 37 17H 1H18 . H 0 ? ? ? 0 38 17H 2H18 . H 0 ? ? ? 0 39 17H 1H22 . H 0 ? ? ? 0 40 17H 2H22 . H 0 ? ? ? 0 41 17H 3H22 . H 0 ? ? ? 0 42 17H H4 . H 0 ? ? ? 1 43 17H 1H2 . H 0 ? ? ? 0 44 17H 2H2 . H 0 ? ? ? 0 45 17H 1H1 . H 0 ? ? ? 0 46 17H 2H1 . H 0 ? ? ? 0 47 17H 1H6 . H 0 ? ? ? 0 48 17H 2H6 . H 0 ? ? ? 0 49 17H 1H7 . H 0 ? ? ? 0 50 17H 2H7 . H 0 ? ? ? 0 51 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 17H C2 C3 SING 1 17H C2 1H2 SING 2 17H C2 2H2 SING 3 17H C2 C1 SING 4 17H C4 C5 DOUB 5 17H C4 H4 SING 6 17H C4 C3 SING 7 17H C7 C6 SING 8 17H C7 C8 SING 9 17H C7 1H7 SING 10 17H C7 2H7 SING 11 17H C6 C5 SING 12 17H C6 1H6 SING 13 17H C6 2H6 SING 14 17H C9 C8 SING 15 17H C9 C11 SING 16 17H C9 C10 DOUB 17 17H C11 H11 SING 18 17H C11 C12 DOUB 19 17H C1 C10 SING 20 17H C1 1H1 SING 21 17H C1 2H1 SING 22 17H C3 O3 DOUB 23 17H C5 C10 SING 24 17H C8 C14 SING 25 17H C8 H8 SING 26 17H C12 H12 SING 27 17H C12 C13 SING 28 17H C13 C17 SING 29 17H C13 C14 SING 30 17H C13 C18 SING 31 17H C14 C15 SING 32 17H C14 H14 SING 33 17H C15 C16 SING 34 17H C15 1H15 SING 35 17H C15 2H15 SING 36 17H C16 C17 SING 37 17H C16 1H16 SING 38 17H C16 2H16 SING 39 17H C17 O17 SING 40 17H C17 C20 SING 41 17H C18 1H18 SING 42 17H C18 2H18 SING 43 17H C18 C22 SING 44 17H C22 1H22 SING 45 17H C22 2H22 SING 46 17H C22 3H22 SING 47 17H C21 C20 SING 48 17H C21 1H21 SING 49 17H C21 2H21 SING 50 17H C21 3H21 SING 51 17H C20 1H20 SING 52 17H C20 2H20 SING 53 17H O17 H17 SING 54 # data_17M # _chem_comp.id 17M _chem_comp.name 17-METHYL-17-ALPHA-DIHYDROEQUILENIN _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C19 H22 O2' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 282.382 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 17M CAR . C 0 2.055 2.262 -5.418 1 1 17M CAB . C 0 1.942 3.737 -5.820 1 2 17M CAP . C 0 2.117 3.936 -7.329 1 3 17M CAJ . C 0 3.549 3.573 -7.802 1 4 17M CAF . C 0 4.675 3.907 -6.796 1 5 17M CAG . C 0 6.017 3.749 -7.175 1 6 17M CAK . C 0 6.301 3.289 -8.454 1 7 17M CAN . C 0 7.618 3.119 -8.871 1 8 17M CAO . C 0 8.666 3.403 -8.003 1 9 17M OAT . O 0 9.951 3.234 -8.420 1 10 17M CAL . C 0 8.390 3.864 -6.712 1 11 17M CAH . C 0 7.065 4.038 -6.303 1 12 17M CAM . C 0 6.778 4.495 -5.025 1 13 17M CAI . C 0 5.453 4.660 -4.627 1 14 17M CAE . C 0 4.414 4.350 -5.5 1 15 17M CAD . C 0 2.943 4.598 -5.087 1 16 17M CAQ . C 0 2.558 4.434 -3.619 1 17 17M CAC . C 0 1.008 4.513 -3.726 1 18 17M CAA . C 0 0.667 4.383 -5.236 1 19 17M CAS . C 0 -0.563 3.535 -5.462 1 20 17M OAU . O 0 0.432 5.683 -5.791 1 21 17M 1HAR . H 0 2.083 1.636 -6.322 0 22 17M 2HAR . H 0 2.978 2.110 -4.839 0 23 17M 3HAR . H 0 1.187 1.981 -4.804 0 24 17M 1HAP . H 0 1.923 4.991 -7.570 0 25 17M 2HAP . H 0 1.409 3.269 -7.845 0 26 17M 1HAJ . H 0 3.576 2.489 -7.985 0 27 17M 2HAJ . H 0 3.744 4.183 -8.696 0 28 17M HAK . H 0 5.491 3.062 -9.133 1 29 17M HAN . H 0 7.827 2.767 -9.871 1 30 17M HAT . H 0 9.973 3.195 -9.369 1 31 17M HAL . H 0 9.199 4.085 -6.032 1 32 17M HAM . H 0 7.581 4.723 -4.339 1 33 17M HAI . H 0 5.230 5.031 -3.638 1 34 17M HAD . H 0 2.898 5.663 -5.356 1 35 17M 1HAQ . H 0 2.904 3.481 -3.194 0 36 17M 2HAQ . H 0 3.007 5.178 -2.945 0 37 17M 1HAC . H 0 0.643 5.472 -3.328 0 38 17M 2HAC . H 0 0.528 3.717 -3.139 0 39 17M 1HAS . H 0 -1.049 3.328 -4.498 0 40 17M 2HAS . H 0 -1.263 4.072 -6.119 0 41 17M 3HAS . H 0 -0.271 2.585 -5.936 0 42 17M HAU . H 0 0.380 6.322 -5.091 1 43 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 17M CAR CAB SING 1 17M CAR 1HAR SING 2 17M CAR 2HAR SING 3 17M CAR 3HAR SING 4 17M CAB CAP SING 5 17M CAB CAA SING 6 17M CAB CAD SING 7 17M CAP CAJ SING 8 17M CAP 1HAP SING 9 17M CAP 2HAP SING 10 17M CAJ CAF SING 11 17M CAJ 1HAJ SING 12 17M CAJ 2HAJ SING 13 17M CAF CAG SING 14 17M CAF CAE DOUB 15 17M CAG CAK DOUB 16 17M CAG CAH SING 17 17M CAK CAN SING 18 17M CAK HAK SING 19 17M CAN CAO DOUB 20 17M CAN HAN SING 21 17M CAO OAT SING 22 17M CAO CAL SING 23 17M OAT HAT SING 24 17M CAL CAH DOUB 25 17M CAL HAL SING 26 17M CAH CAM SING 27 17M CAM CAI DOUB 28 17M CAM HAM SING 29 17M CAI CAE SING 30 17M CAI HAI SING 31 17M CAE CAD SING 32 17M CAD CAQ SING 33 17M CAD HAD SING 34 17M CAQ CAC SING 35 17M CAQ 1HAQ SING 36 17M CAQ 2HAQ SING 37 17M CAC CAA SING 38 17M CAC 1HAC SING 39 17M CAC 2HAC SING 40 17M CAA OAU SING 41 17M CAA CAS SING 42 17M CAS 1HAS SING 43 17M CAS 2HAS SING 44 17M CAS 3HAS SING 45 17M OAU HAU SING 46 # data_180 # _chem_comp.id 180 _chem_comp.name ;2-(S)-[N-(3-PYRIDYLSULFONYL)AMINO]-3-[[2-CARBONYL-5-[2-(PIPERIDIN-4-YL)ETHYL]-THIENO[2,3-B]THIOPHENEYL]AMINO]-PROPIONIC ACID ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C22 H26 N4 O5 S3' _chem_comp.pdbx_synonyms 'MERCK L739758' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 522.651 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 180 O1 . O 0 97.235 39.214 85.064 1 1 180 C1 . C 0 97.476 39.786 84.022 1 2 180 O2 . O 0 98.147 40.784 84.023 1 3 180 C2 . C 0 96.937 39.256 82.744 1 4 180 C3 . C 0 96.737 37.756 82.833 1 5 180 N1 . N 0 95.817 37.384 81.773 1 6 180 C4 . C 0 96.259 36.635 80.799 1 7 180 O3 . O 0 97.449 36.464 80.706 1 8 180 C5 . C 0 95.366 36.132 79.777 1 9 180 C6 . C 0 95.702 35.669 78.555 1 10 180 C7 . C 0 94.726 35.243 77.651 1 11 180 C8 . C 0 94.781 34.727 76.285 1 12 180 C9 . C 0 93.670 34.408 75.659 1 13 180 C10 . C 0 93.517 33.877 74.273 1 14 180 C11 . C 0 93.604 32.356 74.321 1 15 180 C12 . C 0 93.771 31.839 72.910 1 16 180 C13 . C 0 93.899 30.331 72.932 1 17 180 C14 . C 0 94.092 29.873 71.499 1 18 180 N2 . N 0 92.908 30.224 70.691 1 19 180 C15 . C 0 92.766 31.688 70.654 1 20 180 C16 . C 0 92.562 32.227 72.063 1 21 180 S1 . S 0 92.410 34.761 76.857 1 22 180 C17 . C 0 93.429 35.337 78.151 1 23 180 S2 . S 0 93.606 35.988 79.772 1 24 180 N3 . N 0 95.686 39.936 82.388 1 25 180 S3 . S 0 95.659 40.925 81.049 1 26 180 O4 . O 0 94.849 42.022 81.368 1 27 180 O5 . O 0 97.031 41.067 80.717 1 28 180 C18 . C 0 94.913 40.100 79.701 1 29 180 C19 . C 0 93.525 40.029 79.601 1 30 180 C20 . C 0 92.967 39.379 78.503 1 31 180 C21 . C 0 93.813 38.850 77.540 1 32 180 N4 . N 0 95.130 38.938 77.672 1 33 180 C22 . C 0 95.693 39.526 78.717 1 34 180 HO1 . H 0 ? ? ? 1 35 180 H2 . H 0 ? ? ? 1 36 180 HN3 . H 0 ? ? ? 1 37 180 H19 . H 0 ? ? ? 1 38 180 H20 . H 0 ? ? ? 1 39 180 H21 . H 0 ? ? ? 1 40 180 H22 . H 0 ? ? ? 1 41 180 1H3 . H 0 ? ? ? 0 42 180 2H3 . H 0 ? ? ? 0 43 180 HN1 . H 0 ? ? ? 1 44 180 H6 . H 0 ? ? ? 1 45 180 H8 . H 0 ? ? ? 1 46 180 1H10 . H 0 ? ? ? 0 47 180 2H10 . H 0 ? ? ? 0 48 180 1H11 . H 0 ? ? ? 0 49 180 2H11 . H 0 ? ? ? 0 50 180 H12 . H 0 ? ? ? 1 51 180 1H13 . H 0 ? ? ? 0 52 180 2H13 . H 0 ? ? ? 0 53 180 1H14 . H 0 ? ? ? 0 54 180 2H14 . H 0 ? ? ? 0 55 180 1H15 . H 0 ? ? ? 0 56 180 2H15 . H 0 ? ? ? 0 57 180 1H16 . H 0 ? ? ? 0 58 180 2H16 . H 0 ? ? ? 0 59 180 HN2 . H 0 ? ? ? 1 60 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 180 O1 C1 SING 1 180 O1 HO1 SING 2 180 C1 O2 DOUB 3 180 C1 C2 SING 4 180 C2 C3 SING 5 180 C2 N3 SING 6 180 C2 H2 SING 7 180 C3 N1 SING 8 180 C3 1H3 SING 9 180 C3 2H3 SING 10 180 N1 C4 SING 11 180 N1 HN1 SING 12 180 C4 O3 DOUB 13 180 C4 C5 SING 14 180 C5 C6 DOUB 15 180 C5 S2 SING 16 180 C6 C7 SING 17 180 C6 H6 SING 18 180 C7 C8 SING 19 180 C7 C17 DOUB 20 180 C8 C9 DOUB 21 180 C8 H8 SING 22 180 C9 C10 SING 23 180 C9 S1 SING 24 180 C10 C11 SING 25 180 C10 1H10 SING 26 180 C10 2H10 SING 27 180 C11 C12 SING 28 180 C11 1H11 SING 29 180 C11 2H11 SING 30 180 C12 C13 SING 31 180 C12 C16 SING 32 180 C12 H12 SING 33 180 C13 C14 SING 34 180 C13 1H13 SING 35 180 C13 2H13 SING 36 180 C14 N2 SING 37 180 C14 1H14 SING 38 180 C14 2H14 SING 39 180 N2 C15 SING 40 180 N2 HN2 SING 41 180 C15 C16 SING 42 180 C15 1H15 SING 43 180 C15 2H15 SING 44 180 C16 1H16 SING 45 180 C16 2H16 SING 46 180 S1 C17 SING 47 180 C17 S2 SING 48 180 N3 S3 SING 49 180 N3 HN3 SING 50 180 S3 O4 DOUB 51 180 S3 O5 DOUB 52 180 S3 C18 SING 53 180 C18 C19 DOUB 54 180 C18 C22 SING 55 180 C19 C20 SING 56 180 C19 H19 SING 57 180 C20 C21 DOUB 58 180 C20 H20 SING 59 180 C21 N4 SING 60 180 C21 H21 SING 61 180 N4 C22 DOUB 62 180 C22 H22 SING 63 # data_181 # _chem_comp.id 181 _chem_comp.name 1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C13 H14 N2 O4 S1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 294.325 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 181 OAC . O 0 7.058 160.544 11.081 1 1 181 CAJ . C 0 5.901 161.249 10.614 1 2 181 CAK . C 0 5.827 162.626 11.321 1 3 181 OAN . O 0 5.971 162.403 12.735 1 4 181 CAL . C 0 6.452 163.582 13.402 1 5 181 NAT . N 0 7.791 163.996 13.247 1 6 181 CAS . C 0 8.165 165.161 12.488 1 7 181 OAB . O 0 7.343 165.843 11.857 1 8 181 NAM . N 0 9.537 165.509 12.387 1 9 181 CAR . C 0 10.525 164.715 13.019 1 10 181 OAA . O 0 11.702 165.067 12.931 1 11 181 CAI . C 0 8.805 163.212 13.869 1 12 181 CAQ . C 0 10.170 163.552 13.763 1 13 181 SAO . S 0 11.353 162.508 14.555 1 14 181 CAP . C 0 11.906 161.456 13.252 1 15 181 CAH . C 0 13.221 161.563 12.672 1 16 181 CAF . C 0 13.634 160.664 11.614 1 17 181 CAD . C 0 12.707 159.657 11.148 1 18 181 CAE . C 0 11.390 159.529 11.708 1 19 181 CAG . C 0 10.992 160.439 12.768 1 20 181 HAC . H 0 ? ? ? 1 21 181 1HAJ . H 0 ? ? ? 0 22 181 2HAJ . H 0 ? ? ? 0 23 181 1HAK . H 0 ? ? ? 0 24 181 2HAK . H 0 ? ? ? 0 25 181 1HAL . H 0 ? ? ? 0 26 181 2HAL . H 0 ? ? ? 0 27 181 HAI . H 0 ? ? ? 1 28 181 HAM . H 0 ? ? ? 1 29 181 HAG . H 0 ? ? ? 1 30 181 HAE . H 0 ? ? ? 1 31 181 HAD . H 0 ? ? ? 1 32 181 HAF . H 0 ? ? ? 1 33 181 HAH . H 0 ? ? ? 1 34 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 181 OAC CAJ SING 1 181 OAC HAC SING 2 181 CAJ CAK SING 3 181 CAJ 1HAJ SING 4 181 CAJ 2HAJ SING 5 181 CAK OAN SING 6 181 CAK 1HAK SING 7 181 CAK 2HAK SING 8 181 OAN CAL SING 9 181 CAL NAT SING 10 181 CAL 1HAL SING 11 181 CAL 2HAL SING 12 181 NAT CAS SING 13 181 NAT CAI SING 14 181 CAS OAB DOUB 15 181 CAS NAM SING 16 181 NAM CAR SING 17 181 NAM HAM SING 18 181 CAR OAA DOUB 19 181 CAR CAQ SING 20 181 CAI CAQ DOUB 21 181 CAI HAI SING 22 181 CAQ SAO SING 23 181 SAO CAP SING 24 181 CAP CAH AROM 25 181 CAP CAG AROM 26 181 CAH CAF AROM 27 181 CAH HAH SING 28 181 CAF CAD AROM 29 181 CAF HAF SING 30 181 CAD CAE AROM 31 181 CAD HAD SING 32 181 CAE CAG AROM 33 181 CAE HAE SING 34 181 CAG HAG SING 35 # data_182 # _chem_comp.id 182 _chem_comp.name 1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLSELANYL)PYRIMIDINE-2,4(1H,3H)-DIONE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C13 H14 N2 O4 SE1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 341.225 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 182 OAC . O 0 7.058 160.544 11.081 1 1 182 CAJ . C 0 5.901 161.249 10.614 1 2 182 CAK . C 0 5.827 162.626 11.321 1 3 182 OAN . O 0 5.971 162.403 12.735 1 4 182 CAL . C 0 6.452 163.582 13.402 1 5 182 NAT . N 0 7.791 163.996 13.247 1 6 182 CAS . C 0 8.165 165.161 12.488 1 7 182 OAB . O 0 7.343 165.843 11.857 1 8 182 NAM . N 0 9.537 165.509 12.387 1 9 182 CAR . C 0 10.525 164.715 13.019 1 10 182 OAA . O 0 11.702 165.067 12.931 1 11 182 CAI . C 0 8.805 163.212 13.869 1 12 182 CAQ . C 0 10.170 163.552 13.763 1 13 182 SE . SE 0 11.353 162.508 14.555 0 14 182 CAP . C 0 11.906 161.456 13.252 1 15 182 CAH . C 0 13.221 161.563 12.672 1 16 182 CAF . C 0 13.634 160.664 11.614 1 17 182 CAD . C 0 12.707 159.657 11.148 1 18 182 CAE . C 0 11.390 159.529 11.708 1 19 182 CAG . C 0 10.992 160.439 12.768 1 20 182 HAC . H 0 ? ? ? 1 21 182 1HAJ . H 0 ? ? ? 0 22 182 2HAJ . H 0 ? ? ? 0 23 182 1HAK . H 0 ? ? ? 0 24 182 2HAK . H 0 ? ? ? 0 25 182 1HAL . H 0 ? ? ? 0 26 182 2HAL . H 0 ? ? ? 0 27 182 HAI . H 0 ? ? ? 1 28 182 HAM . H 0 ? ? ? 1 29 182 HAG . H 0 ? ? ? 1 30 182 HAE . H 0 ? ? ? 1 31 182 HAD . H 0 ? ? ? 1 32 182 HAF . H 0 ? ? ? 1 33 182 HAH . H 0 ? ? ? 1 34 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 182 OAC CAJ SING 1 182 OAC HAC SING 2 182 CAJ CAK SING 3 182 CAJ 1HAJ SING 4 182 CAJ 2HAJ SING 5 182 CAK OAN SING 6 182 CAK 1HAK SING 7 182 CAK 2HAK SING 8 182 OAN CAL SING 9 182 CAL NAT SING 10 182 CAL 1HAL SING 11 182 CAL 2HAL SING 12 182 NAT CAS SING 13 182 NAT CAI SING 14 182 CAS OAB DOUB 15 182 CAS NAM SING 16 182 NAM CAR SING 17 182 NAM HAM SING 18 182 CAR OAA DOUB 19 182 CAR CAQ SING 20 182 CAI CAQ DOUB 21 182 CAI HAI SING 22 182 CAQ SE SING 23 182 SE CAP SING 24 182 CAP CAH AROM 25 182 CAP CAG AROM 26 182 CAH CAF AROM 27 182 CAH HAH SING 28 182 CAF CAD AROM 29 182 CAF HAF SING 30 182 CAD CAE AROM 31 182 CAD HAD SING 32 182 CAE CAG AROM 33 182 CAE HAE SING 34 182 CAG HAG SING 35 # data_183 # _chem_comp.id 183 _chem_comp.name 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)PYRIMIDINE-2,4(1H,3H)-DIONE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C21 H22 N2 O5' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 382.415 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 183 OAC . O 0 38.530 160.837 59.837 1 1 183 CAN . C 0 39.688 161.599 60.227 1 2 183 CAO . C 0 39.731 162.935 59.480 1 3 183 OAT . O 0 39.619 162.732 58.055 1 4 183 CAR . C 0 39.145 163.853 57.314 1 5 183 NBC . N 0 37.803 164.267 57.455 1 6 183 CBB . C 0 37.451 165.462 58.184 1 7 183 OAB . O 0 38.268 166.194 58.770 1 8 183 NAS . N 0 36.075 165.807 58.277 1 9 183 CBA . C 0 35.054 165.000 57.672 1 10 183 OAA . O 0 33.886 165.397 57.822 1 11 183 CAY . C 0 36.758 163.464 56.850 1 12 183 CAZ . C 0 35.372 163.792 56.939 1 13 183 CAQ . C 0 34.244 162.874 56.333 1 14 183 CAW . C 0 33.600 161.951 57.421 1 15 183 CAK . C 0 32.225 162.127 57.901 1 16 183 CAH . C 0 31.669 161.261 58.946 1 17 183 CAL . C 0 32.512 160.212 59.508 1 18 183 CAM . C 0 34.427 160.894 57.993 1 19 183 CAX . C 0 33.887 160.011 59.038 1 20 183 OAU . O 0 34.655 158.955 59.517 1 21 183 CAP . C 0 35.024 157.479 59.392 1 22 183 CAV . C 0 33.962 156.677 58.908 1 23 183 CAJ . C 0 34.006 156.127 57.550 1 24 183 CAG . C 0 32.868 155.352 57.056 1 25 183 CAE . C 0 31.690 155.119 57.910 1 26 183 CAF . C 0 31.642 155.665 59.269 1 27 183 CAI . C 0 32.783 156.440 59.766 1 28 183 HAC . H 0 ? ? ? 1 29 183 1HAN . H 0 ? ? ? 0 30 183 2HAN . H 0 ? ? ? 0 31 183 1HAO . H 0 ? ? ? 0 32 183 2HAO . H 0 ? ? ? 0 33 183 1HAR . H 0 ? ? ? 0 34 183 2HAR . H 0 ? ? ? 0 35 183 1HAQ . H 0 ? ? ? 0 36 183 2HAQ . H 0 ? ? ? 0 37 183 1HAP . H 0 ? ? ? 0 38 183 2HAP . H 0 ? ? ? 0 39 183 HAS . H 0 ? ? ? 1 40 183 HAY . H 0 ? ? ? 1 41 183 HAH . H 0 ? ? ? 1 42 183 HAK . H 0 ? ? ? 1 43 183 HAL . H 0 ? ? ? 1 44 183 HAM . H 0 ? ? ? 1 45 183 HAE . H 0 ? ? ? 1 46 183 HAF . H 0 ? ? ? 1 47 183 HAG . H 0 ? ? ? 1 48 183 HAI . H 0 ? ? ? 1 49 183 HAJ . H 0 ? ? ? 1 50 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 183 OAC CAN SING 1 183 OAC HAC SING 2 183 CAN CAO SING 3 183 CAN 1HAN SING 4 183 CAN 2HAN SING 5 183 CAO OAT SING 6 183 CAO 1HAO SING 7 183 CAO 2HAO SING 8 183 OAT CAR SING 9 183 CAR NBC SING 10 183 CAR 1HAR SING 11 183 CAR 2HAR SING 12 183 NBC CBB SING 13 183 NBC CAY SING 14 183 CBB OAB DOUB 15 183 CBB NAS SING 16 183 NAS CBA SING 17 183 NAS HAS SING 18 183 CBA OAA DOUB 19 183 CBA CAZ SING 20 183 CAY CAZ DOUB 21 183 CAY HAY SING 22 183 CAZ CAQ SING 23 183 CAQ CAW SING 24 183 CAQ 1HAQ SING 25 183 CAQ 2HAQ SING 26 183 CAW CAK AROM 27 183 CAW CAM AROM 28 183 CAK CAH AROM 29 183 CAK HAK SING 30 183 CAH CAL AROM 31 183 CAH HAH SING 32 183 CAL CAX AROM 33 183 CAL HAL SING 34 183 CAM CAX AROM 35 183 CAM HAM SING 36 183 CAX OAU SING 37 183 OAU CAP SING 38 183 CAP CAV SING 39 183 CAP 1HAP SING 40 183 CAP 2HAP SING 41 183 CAV CAJ AROM 42 183 CAV CAI AROM 43 183 CAJ CAG AROM 44 183 CAJ HAJ SING 45 183 CAG CAE AROM 46 183 CAG HAG SING 47 183 CAE CAF AROM 48 183 CAE HAE SING 49 183 CAF CAI AROM 50 183 CAF HAF SING 51 183 CAI HAI SING 52 # data_184 # _chem_comp.id 184 _chem_comp.name ;6-[HYDROXY-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALEN-2-YL)-METHYL]-NAPHTALENE-2-CARBOXYLIC ACID ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C26 H28 O3' _chem_comp.pdbx_synonyms BMS184394 _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 388.505 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 184 C1 . C 0 ? ? ? 1 1 184 C2 . C 0 ? ? ? 1 2 184 C3 . C 0 ? ? ? 1 3 184 C4 . C 0 ? ? ? 1 4 184 C5 . C 0 ? ? ? 1 5 184 C10 . C 0 ? ? ? 1 6 184 C11 . C 0 ? ? ? 1 7 184 C15 . C 0 ? ? ? 1 8 184 C16 . C 0 ? ? ? 1 9 184 C17 . C 0 ? ? ? 1 10 184 C18 . C 0 ? ? ? 1 11 184 C19 . C 0 ? ? ? 1 12 184 C20 . C 0 ? ? ? 1 13 184 C23 . C 0 ? ? ? 1 14 184 C24 . C 0 ? ? ? 1 15 184 C25 . C 0 ? ? ? 1 16 184 C26 . C 0 ? ? ? 1 17 184 O1 . O 0 ? ? ? 1 18 184 O2 . O 0 ? ? ? 1 19 184 C6 . C 0 ? ? ? 1 20 184 C7 . C 0 ? ? ? 1 21 184 C8 . C 0 ? ? ? 1 22 184 C9 . C 0 ? ? ? 1 23 184 C13 . C 0 ? ? ? 1 24 184 C14 . C 0 ? ? ? 1 25 184 C21 . C 0 ? ? ? 1 26 184 C22 . C 0 ? ? ? 1 27 184 C12 . C 0 ? ? ? 1 28 184 O3 . O 0 ? ? ? 1 29 184 HO2 . H 0 ? ? ? 1 30 184 HO3 . H 0 ? ? ? 1 31 184 H3 . H 0 ? ? ? 1 32 184 H4 . H 0 ? ? ? 1 33 184 H6 . H 0 ? ? ? 1 34 184 H8 . H 0 ? ? ? 1 35 184 H9 . H 0 ? ? ? 1 36 184 H11 . H 0 ? ? ? 1 37 184 H14 . H 0 ? ? ? 1 38 184 H21 . H 0 ? ? ? 1 39 184 H22 . H 0 ? ? ? 1 40 184 H12 . H 0 ? ? ? 1 41 184 1H17 . H 0 ? ? ? 0 42 184 2H17 . H 0 ? ? ? 0 43 184 1H18 . H 0 ? ? ? 0 44 184 2H18 . H 0 ? ? ? 0 45 184 1H23 . H 0 ? ? ? 0 46 184 2H23 . H 0 ? ? ? 0 47 184 3H23 . H 0 ? ? ? 0 48 184 1H24 . H 0 ? ? ? 0 49 184 2H24 . H 0 ? ? ? 0 50 184 3H24 . H 0 ? ? ? 0 51 184 1H25 . H 0 ? ? ? 0 52 184 2H25 . H 0 ? ? ? 0 53 184 3H25 . H 0 ? ? ? 0 54 184 1H26 . H 0 ? ? ? 0 55 184 2H26 . H 0 ? ? ? 0 56 184 3H26 . H 0 ? ? ? 0 57 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 184 C1 C2 SING 1 184 C1 O1 DOUB 2 184 C1 O2 SING 3 184 C2 C3 AROM 4 184 C2 C11 AROM 5 184 C3 C4 AROM 6 184 C3 H3 SING 7 184 C4 C5 AROM 8 184 C4 H4 SING 9 184 C5 C10 AROM 10 184 C5 C6 AROM 11 184 C10 C11 AROM 12 184 C10 C9 AROM 13 184 C11 H11 SING 14 184 C15 C16 SING 15 184 C15 C20 AROM 16 184 C15 C14 AROM 17 184 C16 C17 SING 18 184 C16 C23 SING 19 184 C16 C24 SING 20 184 C17 C18 SING 21 184 C17 1H17 SING 22 184 C17 2H17 SING 23 184 C18 C19 SING 24 184 C18 1H18 SING 25 184 C18 2H18 SING 26 184 C19 C20 SING 27 184 C19 C25 SING 28 184 C19 C26 SING 29 184 C20 C21 AROM 30 184 C23 1H23 SING 31 184 C23 2H23 SING 32 184 C23 3H23 SING 33 184 C24 1H24 SING 34 184 C24 2H24 SING 35 184 C24 3H24 SING 36 184 C25 1H25 SING 37 184 C25 2H25 SING 38 184 C25 3H25 SING 39 184 C26 1H26 SING 40 184 C26 2H26 SING 41 184 C26 3H26 SING 42 184 O2 HO2 SING 43 184 C6 C7 AROM 44 184 C6 H6 SING 45 184 C7 C8 AROM 46 184 C7 C12 SING 47 184 C8 C9 AROM 48 184 C8 H8 SING 49 184 C9 H9 SING 50 184 C13 C14 AROM 51 184 C13 C22 AROM 52 184 C13 C12 SING 53 184 C14 H14 SING 54 184 C21 C22 AROM 55 184 C21 H21 SING 56 184 C22 H22 SING 57 184 C12 O3 SING 58 184 C12 H12 SING 59 184 O3 HO3 SING 60 # data_185 # _chem_comp.id 185 _chem_comp.name ;(6-[4-(AMINOMETHYL)-2,6-DIMETHYLPHENOXY]-2-{[4-(AMINOMETHYL)PHENYL]AMINO}-5-BROMOPYRIMIDIN-4-YL)METHANOL ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C21 H16 N5 O2 BR1' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 450.294 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 185 C1 . C 0 144.708 -24.550 73.624 1 1 185 O17 . O 0 144.311 -23.986 72.418 1 2 185 C2 . C 0 143.967 -24.275 74.809 1 3 185 'C2'' . C 0 142.756 -23.338 74.815 1 4 185 C3 . C 0 144.357 -24.856 76.020 1 5 185 C4 . C 0 145.461 -25.724 76.067 1 6 185 C5 . C 0 146.210 -25.999 74.903 1 7 185 C6 . C 0 145.836 -25.421 73.674 1 8 185 'C6'' . C 0 146.659 -25.720 72.417 1 9 185 C13 . C 0 143.327 -24.733 71.706 1 10 185 N12 . N 0 142.826 -25.917 72.176 1 11 185 C11 . C 0 141.883 -26.620 71.483 1 12 185 N5 . N 0 141.370 -27.797 71.928 1 13 185 N16 . N 0 141.444 -26.130 70.292 1 14 185 C15 . C 0 141.917 -24.954 69.778 1 15 185 C18 . C 0 141.365 -24.500 68.441 1 16 185 C14 . C 0 142.885 -24.241 70.499 1 17 185 C21 . C 0 141.832 -28.613 72.938 1 18 185 C22 . C 0 142.996 -28.354 73.763 1 19 185 C23 . C 0 143.383 -29.281 74.786 1 20 185 C24 . C 0 142.596 -30.459 74.983 1 21 185 C25 . C 0 141.473 -30.695 74.177 1 22 185 C26 . C 0 141.098 -29.783 73.176 1 23 185 C27 . C 0 142.930 -31.431 75.987 1 24 185 N27 . N 0 143.170 -32.244 76.780 1 25 185 'C4'' . C 0 145.807 -26.307 77.320 1 26 185 'N4'' . N 0 146.083 -26.761 78.340 1 27 185 O18 . O 0 140.852 -23.352 68.244 1 28 185 BR . BR 0 143.588 -22.679 69.933 0 29 185 H18 . H 0 ? ? ? 1 30 185 1H18 . H 0 ? ? ? 0 31 185 2H18 . H 0 ? ? ? 0 32 185 H5 . H 0 ? ? ? 1 33 185 H3 . H 0 ? ? ? 1 34 185 '1H2'' . H 0 ? ? ? 0 35 185 '2H2'' . H 0 ? ? ? 0 36 185 '3H2'' . H 0 ? ? ? 0 37 185 '1H6'' . H 0 ? ? ? 0 38 185 '2H6'' . H 0 ? ? ? 0 39 185 '3H6'' . H 0 ? ? ? 0 40 185 HN5 . H 0 ? ? ? 1 41 185 H26 . H 0 ? ? ? 1 42 185 H25 . H 0 ? ? ? 1 43 185 H23 . H 0 ? ? ? 1 44 185 H22 . H 0 ? ? ? 1 45 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 185 C1 O17 SING 1 185 C1 C6 DOUB 2 185 C1 C2 SING 3 185 O17 C13 SING 4 185 C2 C3 DOUB 5 185 C2 'C2'' SING 6 185 'C2'' '1H2'' SING 7 185 'C2'' '2H2'' SING 8 185 'C2'' '3H2'' SING 9 185 C3 C4 SING 10 185 C3 H3 SING 11 185 C4 C5 DOUB 12 185 C4 'C4'' SING 13 185 C5 C6 SING 14 185 C5 H5 SING 15 185 C6 'C6'' SING 16 185 'C6'' '1H6'' SING 17 185 'C6'' '2H6'' SING 18 185 'C6'' '3H6'' SING 19 185 C13 N12 SING 20 185 C13 C14 DOUB 21 185 N12 C11 DOUB 22 185 C11 N16 SING 23 185 C11 N5 SING 24 185 N5 HN5 SING 25 185 N5 C21 SING 26 185 N16 C15 DOUB 27 185 C15 C18 SING 28 185 C15 C14 SING 29 185 C18 O18 SING 30 185 C18 1H18 SING 31 185 C18 2H18 SING 32 185 C14 BR SING 33 185 C21 C26 DOUB 34 185 C21 C22 SING 35 185 C22 C23 DOUB 36 185 C22 H22 SING 37 185 C23 C24 SING 38 185 C23 H23 SING 39 185 C24 C25 DOUB 40 185 C24 C27 SING 41 185 C25 C26 SING 42 185 C25 H25 SING 43 185 C26 H26 SING 44 185 C27 N27 TRIP 45 185 'C4'' 'N4'' TRIP 46 185 O18 H18 SING 47 # data_186 # _chem_comp.id 186 _chem_comp.name ;[1-(1-METHYL-4,5-DIOXO-PENT-2-ENYLCARBAMOYL)-2-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C23 H24 N2 O5' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 408.453 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_ordinal 186 O34 . O 0 0.503 13.373 5.698 1 1 186 C18 . C 0 1.016 12.328 5.374 1 2 186 O26 . O 0 0.985 12.012 3.965 1 3 186 C27 . C 0 0.597 13.147 3.119 1 4 186 C28 . C 0 0.699 12.926 1.624 1 5 186 C33 . C 0 -0.344 12.300 0.917 1 6 186 C32 . C 0 -0.184 12.051 -0.445 1 7 186 C31 . C 0 1.003 12.446 -1.085 1 8 186 C30 . C 0 2.048 13.073 -0.415 1 9 186 C29 . C 0 1.862 13.307 0.950 1 10 186 N17 . N 0 1.474 11.649 6.400 1 11 186 C13 . C 0 2.209 10.466 6.436 1 12 186 C16 . C 0 1.672 9.544 7.528 1 13 186 C20 . C 0 0.507 8.729 6.974 1 14 186 C25 . C 0 0.739 7.607 6.202 1 15 186 C24 . C 0 -0.344 6.885 5.712 1 16 186 C23 . C 0 -1.656 7.274 5.978 1 17 186 C22 . C 0 -1.904 8.401 6.749 1 18 186 C21 . C 0 -0.812 9.118 7.245 1 19 186 C12 . C 0 3.513 11.084 6.813 1 20 186 O19 . O 0 4.364 11.199 5.955 1 21 186 N11 . N 0 3.712 11.547 8.023 1 22 186 C8 . C 0 5.058 12.118 8.310 1 23 186 C14 . C 0 4.993 13.655 8.474 1 24 186 C7 . C 0 5.723 11.469 9.540 1 25 186 C6 . C 0 5.845 12.338 10.534 1 26 186 C5 . C 0 6.387 12.244 11.880 1 27 186 O10 . O 0 7.481 11.779 12.112 1 28 186 C4 . C 0 5.559 12.827 12.947 1 29 186 O9 . O 0 5.455 12.218 13.991 1 30 186 H4 . H 0 ? ? ? 1 31 186 H6 . H 0 ? ? ? 1 32 186 H7 . H 0 ? ? ? 1 33 186 H8 . H 0 ? ? ? 1 34 186 1H14 . H 0 ? ? ? 0 35 186 2H14 . H 0 ? ? ? 0 36 186 3H14 . H 0 ? ? ? 0 37 186 H11 . H 0 ? ? ? 1 38 186 H13 . H 0 ? ? ? 1 39 186 H17 . H 0 ? ? ? 1 40 186 1H27 . H 0 ? ? ? 0 41 186 2H27 . H 0 ? ? ? 0 42 186 H29 . H 0 ? ? ? 1 43 186 H30 . H 0 ? ? ? 1 44 186 H31 . H 0 ? ? ? 1 45 186 H32 . H 0 ? ? ? 1 46 186 H33 . H 0 ? ? ? 1 47 186 1H16 . H 0 ? ? ? 0 48 186 2H16 . H 0 ? ? ? 0 49 186 H21 . H 0 ? ? ? 1 50 186 H22 . H 0 ? ? ? 1 51 186 H23 . H 0 ? ? ? 1 52 186 H24 . H 0 ? ? ? 1 53 186 H25 . H 0 ? ? ? 1 54 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal 186 O34 C18 DOUB 1 186 C18 O26 SING 2 186 C18 N17 SING 3 186 O26 C27 SING 4 186 C27 C28 SING 5 186 C27 1H27 SING 6 186 C27 2H27 SING 7 186 C28 C33 AROM 8 186 C28 C29 AROM 9 186 C33 C32 AROM 10 186 C33 H33 SING 11 186 C32 C31 AROM 12 186 C32 H32 SING 13 186 C31 C30 AROM 14 186 C31 H31 SING 15 186 C30 C29 AROM 16 186 C30 H30 SING 17 186 C29 H29 SING 18 186 N17 C13 SING 19 186 N17 H17 SING 20 186 C13 C16 SING 21 186 C13 C12 SING 22 186 C13 H13 SING 23 186 C16 C20 SING 24 186 C16 1H16 SING 25 186 C16 2H16 SING 26 186 C20 C25 AROM 27 186 C20 C21 AROM 28 186 C25 C24 AROM 29 186 C25 H25 SING 30 186 C24 C23 AROM 31 186 C24 H24 SING 32 186 C23 C22 AROM 33 186 C23 H23 SING 34 186 C22 C21 AROM 35 186 C22 H22 SING 36 186 C21 H21 SING 37 186 C12 O19 DOUB 38 186 C12 N11 SING 39 186 N11 C8 SING 40 186 N11 H11 SING 41 186 C8 C14 SING 42 186 C8 C7 SING 43 186 C8 H8 SING 44 186 C14 1H14 SING 45 186 C14 2H14 SING 46 186 C14 3H14 SING 47 186 C7 C6 DOUB 48 186 C7 H7 SING 49 186 C6 C5 SING 50 186 C6 H6 SING 51 186 C5 O10 DOUB 52 186 C5 C4 SING 53 186 C4 O9 DOUB 54 186 C4 H4 SING 55 # data_187 # _chem_comp.id 187 _chem_comp.name ;1-{3-[AMINO(IMINO)METHYL]PHENYL}-N-[4-(1H-BENZIMIDAZOL-1-YL)-2-FLUOROPHENYL]-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula 'C25 H17 N7 O1 F4' _chem_comp.pdbx_formal_charge REL _chem_comp.pdbx_release_status n _chem_comp.mon_nstd_flag 507.449 _chem_comp.formula_weight ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_align _chem_comp_atom.