data_009 # _chem_comp.id 009 _chem_comp.name "(4S)-1,4-dibenzyl-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-2-oxoimidazolidine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H43 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-17 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 605.769 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 009 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3CKR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 009 C C C 0 1 N N N 30.075 7.267 10.416 -1.642 0.610 0.923 C 009 1 009 O O O 0 1 N N N 31.213 7.724 10.253 -1.669 -0.047 1.941 O 009 2 009 N N N 0 1 N N N 29.755 5.938 10.241 -0.795 0.279 -0.072 N 009 3 009 CA CA C 0 1 N N S 30.742 4.882 9.846 0.169 -0.808 0.119 CA 009 4 009 CB CB C 0 1 N N N 30.745 3.817 10.981 0.033 -1.817 -1.023 CB 009 5 009 CG CG C 0 1 Y N N 31.101 4.478 12.284 -1.309 -2.497 -0.935 CG 009 6 009 CD1 CD1 C 0 1 Y N N 30.239 4.398 13.392 -2.420 -1.914 -1.516 CD1 009 7 009 CD2 CD2 C 0 1 Y N N 32.312 5.214 12.405 -1.429 -3.708 -0.278 CD2 009 8 009 CE1 CE1 C 0 1 Y N N 30.572 5.037 14.599 -3.650 -2.538 -1.435 CE1 009 9 009 CE2 CE2 C 0 1 Y N N 32.646 5.857 13.614 -2.659 -4.332 -0.197 CE2 009 10 009 CZ CZ C 0 1 Y N N 31.769 5.766 14.715 -3.771 -3.746 -0.773 CZ 009 11 009 C1 C1 C 0 1 N N R 30.374 4.286 8.478 1.588 -0.236 0.128 C1 009 12 009 OG OG O 0 1 N N N 31.337 3.286 8.180 1.887 0.314 -1.157 OG 009 13 009 C2 C2 C 0 1 N N N 30.434 5.344 7.385 2.585 -1.350 0.451 C2 009 14 009 N2 N2 N 0 1 N N N 30.725 4.713 6.084 3.933 -0.779 0.577 N2 009 15 009 C20 C20 C 0 1 N N N 30.886 5.651 4.962 4.919 -1.823 0.888 C20 009 16 009 C21 C21 C 0 1 Y N N 32.318 6.102 4.960 6.287 -1.201 1.009 C21 009 17 009 C22 C22 C 0 1 Y N N 32.661 7.469 5.077 6.730 -0.741 2.236 C22 009 18 009 C23 C23 C 0 1 Y N N 34.024 7.861 5.093 7.984 -0.170 2.352 C23 009 19 009 C24 C24 C 0 1 Y N N 35.053 6.879 4.994 8.799 -0.058 1.242 C24 009 20 009 C25 C25 C 0 1 Y N N 34.722 5.491 4.877 8.357 -0.519 0.009 C25 009 21 009 C26 C26 C 0 1 Y N N 33.350 5.125 4.862 7.098 -1.096 -0.103 C26 009 22 009 N27 N27 N 0 1 N N N 35.715 4.518 4.782 9.178 -0.406 -1.116 N27 009 23 009 C28 C28 C 0 1 N N N 36.576 4.239 5.926 10.507 0.199 -0.995 C28 009 24 009 C29 C29 C 0 1 N N N 35.904 3.761 3.543 8.710 -0.893 -2.416 C29 009 25 009 C30 C30 C 0 1 N N S 28.857 8.175 10.890 -2.560 1.795 0.766 C30 009 26 009 N31 N31 N 0 1 N N N 27.647 7.796 10.146 -2.986 1.937 -0.634 N31 009 27 009 C32 C32 C 0 1 N N N 26.603 7.862 11.001 -4.318 1.813 -0.704 C32 009 28 009 O33 O33 O 0 1 N N N 25.434 7.619 10.700 -4.936 1.888 -1.748 O33 009 29 009 N34 N34 N 0 1 N N N 26.982 8.275 12.320 -4.906 1.598 0.480 N34 009 30 009 C35 C35 C 0 1 N N N 28.413 7.902 12.339 -3.878 1.563 1.531 C35 009 31 009 C36 C36 C 0 1 N N N 26.092 7.820 13.450 -6.345 1.426 0.694 C36 009 32 009 C41 C41 C 0 1 Y N N 26.438 6.543 14.181 -6.713 -0.022 0.495 C41 009 33 009 C42 C42 C 0 1 Y N N 26.109 5.279 13.630 -6.807 -0.867 1.584 C42 009 34 009 C43 C43 C 0 1 Y N N 27.102 6.599 15.438 -6.962 -0.503 -0.777 C43 009 35 009 C44 C44 C 0 1 Y N N 27.435 5.412 16.128 -7.299 -1.831 -0.960 C44 009 36 009 C45 C45 C 0 1 Y N N 26.439 4.093 14.314 -7.144 -2.195 1.402 C45 009 37 009 C46 C46 C 0 1 Y N N 27.107 4.159 15.566 -7.387 -2.678 0.129 C46 009 38 009 C51 C51 C 0 1 N N N 29.224 9.702 10.607 -1.873 3.073 1.251 C51 009 39 009 C52 C52 C 0 1 Y N N 27.633 12.385 12.947 1.648 3.125 -0.110 C52 009 40 009 C53 C53 C 0 1 Y N N 26.501 12.782 12.186 1.497 3.910 -1.237 C53 009 41 009 C54 C54 C 0 1 Y N N 26.258 12.195 10.918 0.255 4.424 -1.560 C54 009 42 009 C55 C55 C 0 1 Y N N 27.135 11.205 10.398 -0.836 4.153 -0.754 C55 009 43 009 C56 C56 C 0 1 Y N N 28.275 10.787 11.146 -0.684 3.368 0.373 C56 009 44 009 C57 C57 C 0 1 Y N N 28.514 11.395 12.431 0.558 2.854 0.696 C57 009 45 009 HN HN H 0 1 N N N 28.805 5.661 10.387 -0.823 0.759 -0.914 HN 009 46 009 HA HA H 0 1 N N N 31.754 5.297 9.730 -0.028 -1.306 1.069 HA 009 47 009 HB HB H 0 1 N N N 29.747 3.362 11.061 0.115 -1.298 -1.978 HB 009 48 009 HBA HBA H 0 1 N N N 31.485 3.036 10.751 0.824 -2.563 -0.945 HBA 009 49 009 HD1 HD1 H 0 1 N N N 29.316 3.843 13.315 -2.325 -0.970 -2.033 HD1 009 50 009 HD2 HD2 H 0 1 N N N 32.983 5.281 11.561 -0.560 -4.166 0.172 HD2 009 51 009 HE1 HE1 H 0 1 N N N 29.903 4.968 15.444 -4.518 -2.082 -1.888 HE1 009 52 009 HE2 HE2 H 0 1 N N N 33.567 6.415 13.697 -2.753 -5.278 0.316 HE2 009 53 009 HZ HZ H 0 1 N N N 32.016 6.255 15.645 -4.732 -4.233 -0.710 HZ 009 54 009 H1 H1 H 0 1 N N N 29.352 3.882 8.518 1.660 0.547 0.883 H1 009 55 009 HOG HOG H 0 1 N N N 31.552 3.318 7.255 1.843 -0.327 -1.879 HOG 009 56 009 H2 H2 H 0 1 N N N 29.465 5.862 7.328 2.304 -1.829 1.389 H2 009 57 009 H2A H2A H 0 1 N N N 31.232 6.063 7.623 2.577 -2.089 -0.351 H2A 009 58 009 HN2 HN2 H 0 1 N N N 31.580 4.202 6.178 4.191 -0.275 -0.257 HN2 009 59 009 H20 H20 H 0 1 N N N 30.643 5.152 4.012 4.654 -2.305 1.829 H20 009 60 009 H20A H20A H 0 0 N N N 30.208 6.510 5.073 4.927 -2.565 0.089 H20A 009 61 009 H22 H22 H 0 1 N N N 31.884 8.215 5.154 6.095 -0.827 3.105 H22 009 62 009 H23 H23 H 0 1 N N N 34.283 8.906 5.180 8.327 0.189 3.311 H23 009 63 009 H24 H24 H 0 1 N N N 36.089 7.184 5.007 9.778 0.389 1.334 H24 009 64 009 H26 H26 H 0 1 N N N 33.083 4.082 4.774 6.753 -1.459 -1.060 H26 009 65 009 H28 H28 H 0 1 N N N 37.621 4.169 5.590 11.238 -0.575 -0.763 H28 009 66 009 H28A H28A H 0 0 N N N 36.481 5.051 6.663 10.773 0.681 -1.935 H28A 009 67 009 H28B H28B H 0 0 N N N 36.275 3.287 6.388 10.497 0.940 -0.196 H28B 009 68 009 H29 H29 H 0 1 N N N 35.951 4.456 2.692 8.192 -0.090 -2.940 H29 009 69 009 H29A H29A H 0 0 N N N 36.842 3.189 3.602 9.563 -1.222 -3.009 H29A 009 70 009 H29B H29B H 0 0 N N N 35.060 3.069 3.404 8.027 -1.729 -2.267 H29B 009 71 009 HN31 HN31 H 0 0 N N N 27.604 7.536 9.181 -2.395 2.095 -1.387 HN31 009 72 009 H35 H35 H 0 1 N N N 28.556 6.847 12.617 -3.868 0.590 2.023 H35 009 73 009 H35A H35A H 0 0 N N N 28.996 8.464 13.083 -4.045 2.359 2.257 H35A 009 74 009 H36 H36 H 0 1 N N N 26.107 8.623 14.201 -6.600 1.730 1.709 H36 009 75 009 H36A H36A H 0 0 N N N 25.128 7.603 12.966 -6.894 2.042 -0.018 H36A 009 76 009 H42 H42 H 0 1 N N N 25.601 5.225 12.678 -6.616 -0.490 2.578 H42 009 77 009 H43 H43 H 0 1 N N N 27.354 7.557 15.868 -6.893 0.159 -1.628 H43 009 78 009 H44 H44 H 0 1 N N N 27.939 5.463 17.082 -7.494 -2.207 -1.953 H44 009 79 009 H45 H45 H 0 1 N N N 26.184 3.134 13.887 -7.217 -2.856 2.253 H45 009 80 009 H46 H46 H 0 1 N N N 27.364 3.250 16.089 -7.651 -3.715 -0.013 H46 009 81 009 H51 H51 H 0 1 N N N 30.205 9.882 11.070 -2.576 3.905 1.202 H51 009 82 009 H51A H51A H 0 0 N N N 29.171 9.804 9.513 -1.540 2.939 2.280 H51A 009 83 009 H52 H52 H 0 1 N N N 27.823 12.832 13.911 2.618 2.719 0.140 H52 009 84 009 H53 H53 H 0 1 N N N 25.826 13.531 12.573 2.349 4.122 -1.866 H53 009 85 009 H54 H54 H 0 1 N N N 25.398 12.503 10.342 0.137 5.038 -2.441 H54 009 86 009 H55 H55 H 0 1 N N N 26.937 10.767 9.431 -1.806 4.556 -1.006 H55 009 87 009 H57 H57 H 0 1 N N N 29.375 11.094 13.010 0.676 2.240 1.577 H57 009 88 # 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_stereo_config _chem_comp_bond.pdbx_ordinal 009 C O DOUB N N 1 009 C N SING N N 2 009 C C30 SING N N 3 009 N CA SING N N 4 009 CA CB SING N N 5 009 CA C1 SING N N 6 009 CB CG SING N N 7 009 CG CD1 DOUB Y N 8 009 CG CD2 SING Y N 9 009 CD1 CE1 SING Y N 10 009 CD2 CE2 DOUB Y N 11 009 CE1 CZ DOUB Y N 12 009 CE2 CZ SING Y N 13 009 C1 OG SING N N 14 009 C1 C2 SING N N 15 009 C2 N2 SING N N 16 009 N2 C20 SING N N 17 009 C20 C21 SING N N 18 009 C21 C22 DOUB Y N 19 009 C21 C26 SING Y N 20 009 C22 C23 SING Y N 21 009 C23 C24 DOUB Y N 22 009 C24 C25 SING Y N 23 009 C25 C26 DOUB Y N 24 009 C25 N27 SING N N 25 009 N27 C28 SING N N 26 009 N27 C29 SING N N 27 009 C30 N31 SING N N 28 009 C30 C35 SING N N 29 009 C30 C51 SING N N 30 009 N31 C32 SING N N 31 009 C32 O33 DOUB N N 32 009 C32 N34 SING N N 33 009 N34 C35 SING N N 34 009 N34 C36 SING N N 35 009 C36 C41 SING N N 36 009 C41 C42 DOUB Y N 37 009 C41 C43 SING Y N 38 009 C42 C45 SING Y N 39 009 C43 C44 DOUB Y N 40 009 C44 C46 SING Y N 41 009 C45 C46 DOUB Y N 42 009 C51 C56 SING N N 43 009 C52 C53 DOUB Y N 44 009 C52 C57 SING Y N 45 009 C53 C54 SING Y N 46 009 C54 C55 DOUB Y N 47 009 C55 C56 SING Y N 48 009 C56 C57 DOUB Y N 49 009 N HN SING N N 50 009 CA HA SING N N 51 009 CB HB SING N N 52 009 CB HBA SING N N 53 009 CD1 HD1 SING N N 54 009 CD2 HD2 SING N N 55 009 CE1 HE1 SING N N 56 009 CE2 HE2 SING N N 57 009 CZ HZ SING N N 58 009 C1 H1 SING N N 59 009 OG HOG SING N N 60 009 C2 H2 SING N N 61 009 C2 H2A SING N N 62 009 N2 HN2 SING N N 63 009 C20 H20 SING N N 64 009 C20 H20A SING N N 65 009 C22 H22 SING N N 66 009 C23 H23 SING N N 67 009 C24 H24 SING N N 68 009 C26 H26 SING N N 69 009 C28 H28 SING N N 70 009 C28 H28A SING N N 71 009 C28 H28B SING N N 72 009 C29 H29 SING N N 73 009 C29 H29A SING N N 74 009 C29 H29B SING N N 75 009 N31 HN31 SING N N 76 009 C35 H35 SING N N 77 009 C35 H35A SING N N 78 009 C36 H36 SING N N 79 009 C36 H36A SING N N 80 009 C42 H42 SING N N 81 009 C43 H43 SING N N 82 009 C44 H44 SING N N 83 009 C45 H45 SING N N 84 009 C46 H46 SING N N 85 009 C51 H51 SING N N 86 009 C51 H51A SING N N 87 009 C52 H52 SING N N 88 009 C53 H53 SING N N 89 009 C54 H54 SING N N 90 009 C55 H55 SING N N 91 009 C57 H57 SING N N 92 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 009 SMILES ACDLabs 10.04 "O=C4N(Cc1ccccc1)CC(C(=O)NC(Cc2ccccc2)C(O)CNCc3cccc(N(C)C)c3)(N4)Cc5ccccc5" 009 SMILES_CANONICAL CACTVS 3.341 "CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@]3(CN(Cc4ccccc4)C(=O)N3)Cc5ccccc5)c1" 009 SMILES CACTVS 3.341 "CN(C)c1cccc(CNC[CH](O)[CH](Cc2ccccc2)NC(=O)[C]3(CN(Cc4ccccc4)C(=O)N3)Cc5ccccc5)c1" 009 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)c1cccc(c1)CNC[C@H]([C@H](Cc2ccccc2)NC(=O)[C@@]3(CN(C(=O)N3)Cc4ccccc4)Cc5ccccc5)O" 009 SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)c1cccc(c1)CNCC(C(Cc2ccccc2)NC(=O)C3(CN(C(=O)N3)Cc4ccccc4)Cc5ccccc5)O" 009 InChI InChI 1.03 "InChI=1S/C37H43N5O3/c1-41(2)32-20-12-19-31(21-32)24-38-25-34(43)33(22-28-13-6-3-7-14-28)39-35(44)37(23-29-15-8-4-9-16-29)27-42(36(45)40-37)26-30-17-10-5-11-18-30/h3-21,33-34,38,43H,22-27H2,1-2H3,(H,39,44)(H,40,45)/t33-,34+,37-/m0/s1" 009 InChIKey InChI 1.03 DCJGHBWTJFHQCR-UEHMVRIRSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 009 "SYSTEMATIC NAME" ACDLabs 10.04 "(4S)-1,4-dibenzyl-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-2-oxoimidazolidine-4-carboxamide" 009 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4S)-N-[(2S,3R)-4-[(3-dimethylaminophenyl)methylamino]-3-hydroxy-1-phenyl-butan-2-yl]-2-oxo-1,4-bis(phenylmethyl)imidazolidine-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 009 "Create component" 2008-03-17 PDBJ 009 "Modify aromatic_flag" 2011-06-04 RCSB 009 "Modify descriptor" 2011-06-04 RCSB #