data_X94 # _chem_comp.id X94 _chem_comp.name PERINDOPRILAT _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 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 2011-11-03 _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 340.415 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X94 _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 2X94 _chem_comp.pdbx_subcomponent_list "LEA ALA OIC" _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 X94 CAA CAA C 0 1 N N N 27.790 -2.834 -42.883 -3.323 3.846 0.900 C6 LEA 1 X94 CAH CAH C 0 1 N N N 28.246 -1.401 -43.135 -2.615 2.494 0.794 C5 LEA 2 X94 CAK CAK C 0 1 N N N 27.103 -0.573 -43.722 -3.605 1.437 0.303 C4 LEA 3 X94 CAU CAU C 0 1 N N S 27.567 0.857 -44.029 -2.897 0.085 0.197 C3 LEA 4 X94 CAP CAP C 0 1 N N N 26.948 1.327 -45.349 -3.899 -0.980 -0.167 C2 LEA 5 X94 OAF OAF O 0 1 N N N 25.719 1.550 -45.374 -4.944 -1.224 0.640 O2 LEA 6 X94 OAC OAC O 0 1 N N N 27.729 1.468 -46.311 -3.763 -1.615 -1.186 O1 LEA 7 X94 N N N 0 1 N N N 27.195 1.749 -42.913 -1.859 0.155 -0.840 N ALA 8 X94 CA CA C 0 1 N N S 27.442 3.191 -43.120 -0.802 -0.835 -0.595 CA ALA 9 X94 CB CB C 0 1 N N N 26.854 3.938 -41.913 -1.215 -2.181 -1.193 CB ALA 10 X94 C C C 0 1 N N N 28.954 3.489 -43.196 0.480 -0.371 -1.238 C ALA 11 X94 O O O 0 1 N N N 29.727 2.750 -42.587 0.443 0.310 -2.241 O ALA 12 X94 NAX NAX N 0 1 N N N 29.485 4.541 -43.855 1.667 -0.713 -0.699 N OIC 13 X94 CAW CAW C 0 1 N N S 28.772 5.553 -44.689 2.985 -0.289 -1.178 CD OIC 14 X94 CAL CAL C 0 1 N N N 29.707 7.492 -46.177 3.613 0.802 1.009 C4 OIC 15 X94 CAI CAI C 0 1 N N N 28.314 8.078 -45.925 3.697 2.143 0.284 C5 OIC 16 X94 CAJ CAJ C 0 1 N N N 27.885 8.021 -44.457 2.636 2.170 -0.822 C6 OIC 17 X94 CAM CAM C 0 1 N N N 28.088 6.637 -43.803 2.965 1.073 -1.834 C7 OIC 18 X94 CAT CAT C 0 1 N N S 29.908 6.074 -45.602 3.913 -0.352 0.049 CG OIC 19 X94 CAN CAN C 0 1 N N N 31.134 6.071 -44.677 3.389 -1.650 0.736 CB OIC 20 X94 CAV CAV C 0 1 N N S 30.955 4.770 -43.893 1.867 -1.575 0.479 CA OIC 21 X94 CAQ CAQ C 0 1 N N N 31.536 4.922 -42.467 1.171 -0.979 1.676 C OIC 22 X94 OAD OAD O 0 1 N N N 32.733 4.618 -42.310 1.224 -1.602 2.863 O OIC 23 X94 OAG OAG O 0 1 N N N 30.769 5.325 -41.563 0.566 0.061 1.566 OXT OIC 24 X94 HAA1 HAA1 H 0 0 N N N 27.680 -3.359 -43.844 -3.706 4.134 -0.079 H61 LEA 25 X94 HAA2 HAA2 H 0 0 N N N 28.537 -3.353 -42.265 -4.150 3.769 1.605 H62 LEA 26 X94 HAA3 HAA3 H 0 0 N N N 26.823 -2.824 -42.358 -2.617 4.600 1.250 H63 LEA 27 X94 HAH1 HAH1 H 0 0 N N N 28.566 -0.951 -42.183 -1.787 2.572 0.089 H51 LEA 28 X94 HAH2 HAH2 H 0 0 N N N 29.082 -1.413 -43.850 -2.232 2.207 1.773 H52 LEA 29 X94 HAK1 HAK1 H 0 0 N N N 26.759 -1.046 -44.654 -4.433 1.359 1.008 H41 LEA 30 X94 HAK2 HAK2 H 0 0 N N N 26.286 -0.529 -42.987 -3.988 1.724 -0.676 H42 LEA 31 X94 HAU HAU H 0 1 N N N 28.661 0.881 -44.137 -2.438 -0.161 1.155 H31 LEA 32 X94 H H H 0 1 N N N 26.214 1.635 -42.756 -2.258 0.039 -1.759 H ALA 33 X94 HAF HAF H 0 1 N N N 25.468 1.845 -46.241 -5.560 -1.916 0.364 HO2 LEA 34 X94 HA HA H 0 1 N N N 26.978 3.511 -44.065 -0.650 -0.946 0.479 HA ALA 35 X94 HB1C HB1C H 0 0 N N N 26.713 3.235 -41.079 -0.375 -2.874 -1.143 HB1 ALA 36 X94 HB2C HB2C H 0 0 N N N 27.544 4.738 -41.606 -2.055 -2.587 -0.629 HB2 ALA 37 X94 HB3C HB3C H 0 0 N N N 25.884 4.376 -42.190 -1.509 -2.041 -2.233 HB3 ALA 38 X94 HAW HAW H 0 1 N N N 27.927 5.165 -45.277 3.340 -1.020 -1.906 HD OIC 39 X94 HAV HAV H 0 1 N N N 31.483 3.923 -44.356 1.477 -2.573 0.280 HA OIC 40 X94 HAM1 HAM1 H 0 0 N N N 27.093 6.256 -43.529 3.943 1.273 -2.272 H71 OIC 41 X94 HAM2 HAM2 H 0 0 N N N 28.769 6.804 -42.955 2.213 1.079 -2.624 H72 OIC 42 X94 HAT HAT H 0 1 N N N 29.980 5.440 -46.498 4.967 -0.402 -0.225 HG OIC 43 X94 HAJ1 HAJ1 H 0 0 N N N 26.815 8.270 -44.404 1.652 1.989 -0.391 H61 OIC 44 X94 HAJ2 HAJ2 H 0 0 N N N 28.517 8.734 -43.908 2.647 3.142 -1.316 H62 OIC 45 X94 HAI1 HAI1 H 0 0 N N N 27.588 7.502 -46.517 3.511 2.952 0.989 H51 OIC 46 X94 HAI2 HAI2 H 0 0 N N N 28.349 9.139 -46.213 4.688 2.260 -0.154 H52 OIC 47 X94 HAL1 HAL1 H 0 0 N N N 29.862 7.442 -47.265 4.337 0.788 1.824 H41 OIC 48 X94 HAL2 HAL2 H 0 0 N N N 30.427 8.149 -45.667 2.610 0.677 1.417 H42 OIC 49 X94 HAN1 HAN1 H 0 0 N N N 32.076 6.080 -45.245 3.821 -2.536 0.269 HB2 OIC 50 X94 HAN2 HAN2 H 0 0 N N N 31.197 6.962 -44.034 3.599 -1.634 1.805 HB3 OIC 51 X94 HAD HAD H 0 1 N N N 32.974 4.739 -41.399 0.762 -1.181 3.601 HXT OIC 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_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal X94 CAA CAH SING N N 1 X94 CAH CAK SING N N 2 X94 CAK CAU SING N N 3 X94 CAU CAP SING N N 4 X94 CAU N SING N N 5 X94 CAP OAF SING N N 6 X94 CAP OAC DOUB N N 7 X94 N CA SING N N 8 X94 CA CB SING N N 9 X94 CA C SING N N 10 X94 C O DOUB N N 11 X94 C NAX SING N N 12 X94 NAX CAW SING N N 13 X94 NAX CAV SING N N 14 X94 CAW CAM SING N N 15 X94 CAW CAT SING N N 16 X94 CAM CAJ SING N N 17 X94 CAJ CAI SING N N 18 X94 CAI CAL SING N N 19 X94 CAL CAT SING N N 20 X94 CAT CAN SING N N 21 X94 CAN CAV SING N N 22 X94 CAV CAQ SING N N 23 X94 CAQ OAG DOUB N N 24 X94 CAQ OAD SING N N 25 X94 CAA HAA1 SING N N 26 X94 CAA HAA2 SING N N 27 X94 CAA HAA3 SING N N 28 X94 CAH HAH1 SING N N 29 X94 CAH HAH2 SING N N 30 X94 CAK HAK1 SING N N 31 X94 CAK HAK2 SING N N 32 X94 CAU HAU SING N N 33 X94 N H SING N N 34 X94 OAF HAF SING N N 35 X94 CA HA SING N N 36 X94 CB HB1C SING N N 37 X94 CB HB2C SING N N 38 X94 CB HB3C SING N N 39 X94 CAW HAW SING N N 40 X94 CAV HAV SING N N 41 X94 CAM HAM1 SING N N 42 X94 CAM HAM2 SING N N 43 X94 CAT HAT SING N N 44 X94 CAJ HAJ1 SING N N 45 X94 CAJ HAJ2 SING N N 46 X94 CAI HAI1 SING N N 47 X94 CAI HAI2 SING N N 48 X94 CAL HAL1 SING N N 49 X94 CAL HAL2 SING N N 50 X94 CAN HAN1 SING N N 51 X94 CAN HAN2 SING N N 52 X94 OAD HAD SING N N 53 # 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 X94 SMILES ACDLabs 10.04 "O=C(O)C(NC(C(=O)N1C(C(=O)O)CC2CCCCC12)C)CCC" X94 SMILES_CANONICAL CACTVS 3.352 "CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(O)=O)C(O)=O" X94 SMILES CACTVS 3.352 "CCC[CH](N[CH](C)C(=O)N1[CH]2CCCC[CH]2C[CH]1C(O)=O)C(O)=O" X94 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CCC[C@@H](C(=O)O)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O" X94 SMILES "OpenEye OEToolkits" 1.6.1 "CCCC(C(=O)O)NC(C)C(=O)N1C2CCCCC2CC1C(=O)O" X94 InChI InChI 1.03 "InChI=1S/C17H28N2O5/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24/h10-14,18H,3-9H2,1-2H3,(H,21,22)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1" X94 InChIKey InChI 1.03 ODAIHABQVKJNIY-PEDHHIEDSA-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 X94 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S,3aS,7aS)-1-[(2S)-2-{[(1S)-1-carboxybutyl]amino}propanoyl]octahydro-1H-indole-2-carboxylic acid (non-preferred name)" X94 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-hydroxy-1-oxo-pentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-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 X94 "Create component" 2010-03-14 EBI X94 "Modify descriptor" 2011-06-04 RCSB X94 "Modify subcomponent list" 2011-11-03 EBI #