data_X92 # _chem_comp.id X92 _chem_comp.name RAMIPRILAT _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H28 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-03-14 _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 388.457 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X92 _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 2X92 _chem_comp.pdbx_subcomponent_list "CLT ALA XBG" _chem_comp.pdbx_processing_site EBI # 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 X92 CAK CAK C 0 1 Y N N 28.105 3.909 -22.950 -5.266 -1.779 -0.082 CE1 CLT 1 X92 CAI CAI C 0 1 Y N N 28.097 5.209 -23.457 -6.588 -2.155 -0.236 CZ1 CLT 2 X92 CAG CAG C 0 1 Y N N 27.489 5.471 -24.691 -7.600 -1.303 0.165 CH CLT 3 X92 CAH CAH C 0 1 Y N N 26.885 4.439 -25.415 -7.290 -0.075 0.721 CZ2 CLT 4 X92 CAJ CAJ C 0 1 Y N N 26.891 3.143 -24.903 -5.969 0.300 0.876 CE2 CLT 5 X92 CAV CAV C 0 1 Y N N 27.505 2.872 -23.675 -4.957 -0.552 0.475 CD CLT 6 X92 CAM CAM C 0 1 N N N 27.507 1.458 -23.073 -3.516 -0.146 0.649 CG CLT 7 X92 CAP CAP C 0 1 N N N 27.956 0.340 -24.014 -3.039 0.590 -0.605 CB1 CLT 8 X92 CAX CAX C 0 1 N N R 27.056 -0.909 -23.901 -1.576 1.003 -0.428 CA CLT 9 X92 CAS CAS C 0 1 N N N 26.916 -1.451 -22.458 -1.142 1.832 -1.609 CB2 CLT 10 X92 OAE OAE O 0 1 N N N 27.901 -1.437 -21.696 -1.772 2.984 -1.889 OG2 CLT 11 X92 OAB OAB O 0 1 N N N 25.786 -1.851 -22.141 -0.226 1.461 -2.305 OG1 CLT 12 X92 HAJ HAJ H 0 1 N N N 26.420 2.344 -25.456 -5.727 1.259 1.309 HE2 CLT 13 X92 HAH HAH H 0 1 N N N 26.416 4.645 -26.366 -8.081 0.590 1.034 HZ2 CLT 14 X92 HAG HAG H 0 1 N N N 27.487 6.476 -25.086 -8.632 -1.596 0.044 HH CLT 15 X92 HAI HAI H 0 1 N N N 28.558 6.011 -22.899 -6.829 -3.113 -0.671 HZ1 CLT 16 X92 HAK HAK H 0 1 N N N 28.574 3.703 -21.999 -4.476 -2.447 -0.391 HE1 CLT 17 X92 HAM1 HAM1 H 0 0 N N N 28.196 1.465 -22.216 -3.426 0.513 1.513 HG1 CLT 18 X92 HAM2 HAM2 H 0 0 N N N 26.461 1.236 -22.814 -2.904 -1.034 0.804 HG2 CLT 19 X92 HAP1 HAP1 H 0 0 N N N 27.912 0.712 -25.048 -3.128 -0.069 -1.469 HB11 CLT 20 X92 HAP2 HAP2 H 0 0 N N N 28.979 0.049 -23.734 -3.651 1.478 -0.761 HB12 CLT 21 X92 HAX HAX H 0 1 N N N 26.029 -0.612 -24.160 -1.472 1.588 0.485 HA1 CLT 22 X92 HAE HAE H 0 1 N N N 27.649 -1.777 -20.846 -1.458 3.481 -2.656 HO2 CLT 23 X92 N N N 0 1 N N N 27.507 -1.933 -24.879 -0.735 -0.199 -0.339 N ALA 24 X92 CA CA C 0 1 N N S 27.663 -3.333 -24.448 0.506 0.081 0.395 CA ALA 25 X92 CB CB C 0 1 N N N 26.988 -4.250 -25.470 0.255 -0.063 1.897 CB ALA 26 X92 C C C 0 1 N N N 29.166 -3.643 -24.412 1.572 -0.895 -0.032 C ALA 27 X92 O O O 0 1 N N N 29.910 -3.001 -25.151 1.293 -1.810 -0.777 O ALA 28 X92 H H H 0 1 N N N 26.825 -1.940 -25.610 -1.241 -0.963 0.084 HA ALA 29 X92 HA HA H 0 1 N N N 27.207 -3.490 -23.459 0.836 1.097 0.177 HA ALA 30 X92 HB1C HB1C H 0 0 N N N 26.826 -3.698 -26.408 -0.075 -1.079 2.115 HB1 ALA 31 X92 HB2C HB2C H 0 0 N N N 27.632 -5.120 -25.663 1.176 0.145 2.441 HB2 ALA 32 X92 HB3C HB3C H 0 0 N N N 26.020 -4.591 -25.074 -0.516 0.643 2.205 HB3 ALA 33 X92 NBB NBB N 0 1 N N N 29.711 -4.602 -23.642 2.836 -0.752 0.415 NBB XBG 34 X92 CBA CBA C 0 1 N N S 28.992 -5.445 -22.655 3.977 -1.599 0.041 CBA XBG 35 X92 CAO CAO C 0 1 N N N 28.291 -6.642 -23.334 4.274 -1.395 -1.464 CAO XBG 36 X92 CAL CAL C 0 1 N N N 28.447 -7.820 -22.367 5.798 -1.644 -1.560 CAL XBG 37 X92 CAN CAN C 0 1 N N N 29.631 -7.474 -21.442 6.365 -1.018 -0.270 CAN XBG 38 X92 CAY CAY C 0 1 N N S 30.116 -6.062 -21.811 5.226 -1.024 0.760 CAY XBG 39 X92 CAQ CAQ C 0 1 N N N 31.315 -6.142 -22.765 4.811 0.437 1.066 CAQ XBG 40 X92 CAZ CAZ C 0 1 N N S 31.177 -4.860 -23.595 3.300 0.285 1.355 CAZ XBG 41 X92 CAT CAT C 0 1 N N N 31.784 -5.032 -25.013 2.583 1.585 1.097 CAT XBG 42 X92 OAF OAF O 0 1 N N N 32.904 -4.522 -25.226 2.035 2.263 2.118 OAF XBG 43 X92 OAC OAC O 0 1 N N N 31.102 -5.625 -25.872 2.500 2.017 -0.028 OAC XBG 44 X92 HBA HBA H 0 1 N N N 28.245 -4.849 -22.111 3.799 -2.647 0.282 HBA XBG 45 X92 HAZ HAZ H 0 1 N N N 31.727 -4.015 -23.154 3.144 -0.038 2.384 HAZ XBG 46 X92 HAO1 HAO1 H 0 0 N N N 27.228 -6.421 -23.510 3.727 -2.120 -2.066 HAO1 XBG 47 X92 HAO2 HAO2 H 0 0 N N N 28.734 -6.865 -24.316 4.030 -0.377 -1.769 HAO2 XBG 48 X92 HAY HAY H 0 1 N N N 30.377 -5.505 -20.899 5.484 -1.586 1.658 HAY XBG 49 X92 HAL1 HAL1 H 0 0 N N N 27.528 -7.960 -21.779 6.009 -2.713 -1.591 HAL1 XBG 50 X92 HAL2 HAL2 H 0 0 N N N 28.631 -8.758 -22.912 6.211 -1.147 -2.438 HAL2 XBG 51 X92 HAN1 HAN1 H 0 0 N N N 29.308 -7.499 -20.391 7.202 -1.613 0.097 HAN1 XBG 52 X92 HAN2 HAN2 H 0 0 N N N 30.444 -8.205 -21.568 6.689 0.004 -0.462 HAN2 XBG 53 X92 HAQ1 HAQ1 H 0 0 N N N 32.269 -6.173 -22.218 5.341 0.818 1.938 HAQ1 XBG 54 X92 HAQ2 HAQ2 H 0 0 N N N 31.319 -7.055 -23.378 4.976 1.078 0.200 HAQ2 XBG 55 X92 HAF HAF H 0 1 N N N 33.147 -4.658 -26.134 1.586 3.092 1.904 HAF XBG 56 # 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 X92 CAJ CAH DOUB Y N 1 X92 CAJ CAV SING Y N 2 X92 CAH CAG SING Y N 3 X92 CAG CAI DOUB Y N 4 X92 CAI CAK SING Y N 5 X92 CAK CAV DOUB Y N 6 X92 CAV CAM SING N N 7 X92 CAM CAP SING N N 8 X92 CAP CAX SING N N 9 X92 CAX CAS SING N N 10 X92 CAX N SING N N 11 X92 CAS OAE SING N N 12 X92 CAS OAB DOUB N N 13 X92 N CA SING N N 14 X92 CA CB SING N N 15 X92 CA C SING N N 16 X92 C O DOUB N N 17 X92 C NBB SING N N 18 X92 NBB CBA SING N N 19 X92 NBB CAZ SING N N 20 X92 CBA CAO SING N N 21 X92 CBA CAY SING N N 22 X92 CAO CAL SING N N 23 X92 CAL CAN SING N N 24 X92 CAN CAY SING N N 25 X92 CAY CAQ SING N N 26 X92 CAQ CAZ SING N N 27 X92 CAZ CAT SING N N 28 X92 CAT OAF SING N N 29 X92 CAT OAC DOUB N N 30 X92 CAJ HAJ SING N N 31 X92 CAH HAH SING N N 32 X92 CAG HAG SING N N 33 X92 CAI HAI SING N N 34 X92 CAK HAK SING N N 35 X92 CAM HAM1 SING N N 36 X92 CAM HAM2 SING N N 37 X92 CAP HAP1 SING N N 38 X92 CAP HAP2 SING N N 39 X92 CAX HAX SING N N 40 X92 N H SING N N 41 X92 OAE HAE SING N N 42 X92 CA HA SING N N 43 X92 CB HB1C SING N N 44 X92 CB HB2C SING N N 45 X92 CB HB3C SING N N 46 X92 CBA HBA SING N N 47 X92 CAZ HAZ SING N N 48 X92 CAO HAO1 SING N N 49 X92 CAO HAO2 SING N N 50 X92 CAY HAY SING N N 51 X92 CAL HAL1 SING N N 52 X92 CAL HAL2 SING N N 53 X92 CAN HAN1 SING N N 54 X92 CAN HAN2 SING N N 55 X92 CAQ HAQ1 SING N N 56 X92 CAQ HAQ2 SING N N 57 X92 OAF HAF SING N N 58 # 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 X92 SMILES ACDLabs 10.04 "O=C(O)C(NC(C(=O)N1C(C(=O)O)CC2CCCC12)C)CCc3ccccc3" X92 SMILES_CANONICAL CACTVS 3.352 "C[C@H](N[C@H](CCc1ccccc1)C(O)=O)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(O)=O" X92 SMILES CACTVS 3.352 "C[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N2[CH]3CCC[CH]3C[CH]2C(O)=O" X92 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C[C@@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(=O)O)N[C@H](CCc3ccccc3)C(=O)O" X92 SMILES "OpenEye OEToolkits" 1.6.1 "CC(C(=O)N1C2CCCC2CC1C(=O)O)NC(CCc3ccccc3)C(=O)O" X92 InChI InChI 1.03 "InChI=1S/C21H28N2O5/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28/h2-4,6-7,13,15-18,22H,5,8-12H2,1H3,(H,25,26)(H,27,28)/t13-,15-,16+,17-,18-/m0/s1" X92 InChIKey InChI 1.03 KEDYTOTWMPBSLG-JFMONLCZSA-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 X92 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S,3aS,6aS)-1-[(2S)-2-{[(1R)-1-carboxy-3-phenylpropyl]amino}propanoyl]octahydrocyclopenta[b]pyrrole-2-carboxylic acid (non-preferred name)" X92 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S,3aS,6aS)-1-[(2S)-2-[[(2R)-1-hydroxy-1-oxo-4-phenyl-butan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[d]pyrrole-2-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site X92 "Create component" 2010-03-14 EBI X92 "Modify aromatic_flag" 2011-06-04 RCSB X92 "Modify descriptor" 2011-06-04 RCSB #