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 
# 
