data_8PG
#

_chem_comp.id                                   8PG
_chem_comp.name                                 "(8S,12S)-15S-HYDROXY-9-OXOPROSTA-10Z,13E-DIEN-1-OIC ACID"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H32 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "8-ISO PROSTAGLANDIN A1 (8-ISO PGA1)"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2006-02-27
_chem_comp.pdbx_modified_date                   2021-03-01
_chem_comp.pdbx_ambiguous_flag                  ?
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       336.466
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    8PG
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       2G5W
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
8PG  CAA   CAA   C  0  1  N  N  N  15.744  19.350  42.556   8.806   3.370   0.296  CAA   8PG   1  
8PG  CAJ   CAJ   C  0  1  N  N  N  15.300  18.442  41.411   7.276   3.376   0.253  CAJ   8PG   2  
8PG  CAK   CAK   C  0  1  N  N  N  15.253  19.222  40.092   6.769   1.966  -0.054  CAK   8PG   3  
8PG  CAO   CAO   C  0  1  N  N  N  14.846  18.318  38.925   5.240   1.972  -0.097  CAO   8PG   4  
8PG  CAR   CAR   C  0  1  N  N  N  16.067  17.697  38.237   4.732   0.561  -0.404  CAR   8PG   5  
8PG  CAV   CAV   C  0  1  N  N  S  15.703  16.357  37.591   3.203   0.568  -0.447  CAV   8PG   6  
8PG  OAE   OAE   O  0  1  N  N  N  16.675  15.366  37.948   2.692   0.878   0.851  OAE   8PG   7  
8PG  CAH   CAH   C  0  1  N  N  N  15.635  16.510  36.066   2.707  -0.791  -0.870  CAH   8PG   8  
8PG  CAI   CAI   C  0  1  N  N  N  16.765  16.421  35.252   1.851  -1.439  -0.119  CAI   8PG   9  
8PG  CAW   CAW   C  0  1  N  N  S  16.594  16.585  33.728   1.355  -2.798  -0.542  CAW   8PG  10  
8PG  CAG   CAG   C  0  1  N  N  N  17.724  17.426  33.121   1.656  -3.819   0.526  CAG   8PG  11  
8PG  CAF   CAF   C  0  1  N  N  N  18.365  16.752  32.164   0.535  -4.357   0.984  CAF   8PG  12  
8PG  CAU   CAU   C  0  1  N  N  N  17.865  15.527  32.009  -0.648  -3.811   0.329  CAU   8PG  13  
8PG  OAC   OAC   O  0  1  N  N  N  18.294  14.721  31.182  -1.799  -4.121   0.552  OAC   8PG  14  
8PG  CAX   CAX   C  0  1  N  N  S  16.694  15.254  32.960  -0.177  -2.784  -0.683  CAX   8PG  15  
8PG  CAS   CAS   C  0  1  N  N  N  16.978  14.032  33.858  -0.737  -1.402  -0.343  CAS   8PG  16  
8PG  CAP   CAP   C  0  1  N  N  N  15.777  13.078  33.893  -2.257  -1.410  -0.518  CAP   8PG  17  
8PG  CAM   CAM   C  0  1  N  N  N  15.498  12.515  35.294  -2.817  -0.027  -0.179  CAM   8PG  18  
8PG  CAL   CAL   C  0  1  N  N  N  14.248  11.620  35.268  -4.337  -0.035  -0.353  CAL   8PG  19  
8PG  CAN   CAN   C  0  1  N  N  N  13.814  11.160  36.669  -4.897   1.348  -0.014  CAN   8PG  20  
8PG  CAQ   CAQ   C  0  1  N  N  N  14.019   9.645  36.849  -6.417   1.339  -0.189  CAQ   8PG  21  
8PG  CAT   CAT   C  0  1  N  N  N  12.983   9.000  37.788  -6.968   2.702   0.146  CAT   8PG  22  
8PG  OAD   OAD   O  0  1  N  N  N  13.381   8.643  38.922  -6.222   3.588   0.488  OAD   8PG  23  
8PG  OAB   OAB   O  0  1  N  N  N  11.819   8.864  37.346  -8.288   2.930   0.063  OAB   8PG  24  
8PG  HAA1  1HAA  H  0  0  N  N  N  14.991  20.136  42.713   9.167   4.375   0.515  HAA1  8PG  25  
8PG  HAA2  2HAA  H  0  0  N  N  N  16.710  19.812  42.304   9.145   2.684   1.072  HAA2  8PG  26  
8PG  HAA3  3HAA  H  0  0  N  N  N  15.851  18.756  43.476   9.195   3.047  -0.670  HAA3  8PG  27  
8PG  HAJ1  1HAJ  H  0  0  N  N  N  14.294  18.057  41.632   6.887   3.699   1.219  HAJ1  8PG  28  
8PG  HAJ2  2HAJ  H  0  0  N  N  N  16.014  17.611  41.313   6.937   4.062  -0.523  HAJ2  8PG  29  
8PG  HAK1  1HAK  H  0  0  N  N  N  16.257  19.622  39.888   7.158   1.642  -1.020  HAK1  8PG  30  
8PG  HAK2  2HAK  H  0  0  N  N  N  14.518  20.035  40.185   7.108   1.280   0.722  HAK2  8PG  31  
8PG  HAO1  1HAO  H  0  0  N  N  N  14.309  18.931  38.186   4.851   2.295   0.869  HAO1  8PG  32  
8PG  HAO2  2HAO  H  0  0  N  N  N  14.208  17.509  39.310   4.900   2.657  -0.873  HAO2  8PG  33  
8PG  HAR1  1HAR  H  0  0  N  N  N  16.849  17.525  38.992   5.121   0.238  -1.370  HAR1  8PG  34  
8PG  HAR2  2HAR  H  0  0  N  N  N  16.428  18.385  37.458   5.072  -0.124   0.372  HAR2  8PG  35  
8PG  HAV   HAV   H  0  1  N  N  N  14.716  16.036  37.957   2.862   1.317  -1.161  HAV   8PG  36  
8PG  HAE   HAE   H  0  1  N  N  N  16.890  14.843  37.184   3.016   0.192   1.451  HAE   8PG  37  
8PG  HAH   HAH   H  0  1  N  N  N  14.676  16.694  35.605   3.057  -1.230  -1.793  HAH   8PG  38  
8PG  HAI   HAI   H  0  1  N  N  N  17.740  16.241  35.681   1.502  -1.000   0.804  HAI   8PG  39  
8PG  HAW   HAW   H  0  1  N  N  N  15.600  17.045  33.626   1.818  -3.090  -1.485  HAW   8PG  40  
8PG  HAG   HAG   H  0  1  N  N  N  17.969  18.432  33.428   2.648  -4.076   0.869  HAG   8PG  41  
8PG  HAF   HAF   H  0  1  N  N  N  19.187  17.150  31.587   0.501  -5.114   1.754  HAF   8PG  42  
8PG  HAX   HAX   H  0  1  N  N  N  15.748  14.986  32.467  -0.473  -3.078  -1.690  HAX   8PG  43  
8PG  HAS1  1HAS  H  0  0  N  N  N  17.171  14.388  34.881  -0.491  -1.154   0.689  HAS1  8PG  44  
8PG  HAS2  2HAS  H  0  0  N  N  N  17.850  13.492  33.460  -0.299  -0.659  -1.010  HAS2  8PG  45  
8PG  HAP1  1HAP  H  0  0  N  N  N  16.011  12.228  33.235  -2.503  -1.658  -1.551  HAP1  8PG  46  
8PG  HAP2  2HAP  H  0  0  N  N  N  14.887  13.631  33.559  -2.695  -2.153   0.148  HAP2  8PG  47  
8PG  HAM1  1HAM  H  0  0  N  N  N  15.327  13.350  35.989  -2.571   0.221   0.854  HAM1  8PG  48  
8PG  HAM2  2HAM  H  0  0  N  N  N  16.362  11.920  35.624  -2.379   0.716  -0.845  HAM2  8PG  49  
8PG  HAL1  1HAL  H  0  0  N  N  N  14.495  10.721  34.684  -4.583  -0.283  -1.386  HAL1  8PG  50  
8PG  HAL2  2HAL  H  0  0  N  N  N  13.422  12.191  34.820  -4.775  -0.778   0.313  HAL2  8PG  51  
8PG  HAN1  1HAN  H  0  0  N  N  N  12.744  11.384  36.793  -4.651   1.596   1.019  HAN1  8PG  52  
8PG  HAN2  2HAN  H  0  0  N  N  N  14.416  11.692  37.420  -4.458   2.091  -0.680  HAN2  8PG  53  
8PG  HAQ1  1HAQ  H  0  0  N  N  N  15.010   9.499  37.303  -6.662   1.091  -1.221  HAQ1  8PG  54  
8PG  HAQ2  2HAQ  H  0  0  N  N  N  13.934   9.166  35.862  -6.855   0.596   0.478  HAQ2  8PG  55  
8PG  HAB   HAB   H  0  1  N  N  N  11.277   8.446  38.004  -8.642   3.804   0.277  HAB   8PG  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
8PG  CAA  CAJ   SING  N  N   1  
8PG  CAA  HAA1  SING  N  N   2  
8PG  CAA  HAA2  SING  N  N   3  
8PG  CAA  HAA3  SING  N  N   4  
8PG  CAJ  CAK   SING  N  N   5  
8PG  CAJ  HAJ1  SING  N  N   6  
8PG  CAJ  HAJ2  SING  N  N   7  
8PG  CAK  CAO   SING  N  N   8  
8PG  CAK  HAK1  SING  N  N   9  
8PG  CAK  HAK2  SING  N  N  10  
8PG  CAO  CAR   SING  N  N  11  
8PG  CAO  HAO1  SING  N  N  12  
8PG  CAO  HAO2  SING  N  N  13  
8PG  CAR  CAV   SING  N  N  14  
8PG  CAR  HAR1  SING  N  N  15  
8PG  CAR  HAR2  SING  N  N  16  
8PG  CAV  OAE   SING  N  N  17  
8PG  CAV  CAH   SING  N  N  18  
8PG  CAV  HAV   SING  N  N  19  
8PG  OAE  HAE   SING  N  N  20  
8PG  CAH  CAI   DOUB  N  E  21  
8PG  CAH  HAH   SING  N  N  22  
8PG  CAI  CAW   SING  N  N  23  
8PG  CAI  HAI   SING  N  N  24  
8PG  CAW  CAG   SING  N  N  25  
8PG  CAW  CAX   SING  N  N  26  
8PG  CAW  HAW   SING  N  N  27  
8PG  CAG  CAF   DOUB  N  N  28  
8PG  CAG  HAG   SING  N  N  29  
8PG  CAF  CAU   SING  N  N  30  
8PG  CAF  HAF   SING  N  N  31  
8PG  CAU  OAC   DOUB  N  N  32  
8PG  CAU  CAX   SING  N  N  33  
8PG  CAX  CAS   SING  N  N  34  
8PG  CAX  HAX   SING  N  N  35  
8PG  CAS  CAP   SING  N  N  36  
8PG  CAS  HAS1  SING  N  N  37  
8PG  CAS  HAS2  SING  N  N  38  
8PG  CAP  CAM   SING  N  N  39  
8PG  CAP  HAP1  SING  N  N  40  
8PG  CAP  HAP2  SING  N  N  41  
8PG  CAM  CAL   SING  N  N  42  
8PG  CAM  HAM1  SING  N  N  43  
8PG  CAM  HAM2  SING  N  N  44  
8PG  CAL  CAN   SING  N  N  45  
8PG  CAL  HAL1  SING  N  N  46  
8PG  CAL  HAL2  SING  N  N  47  
8PG  CAN  CAQ   SING  N  N  48  
8PG  CAN  HAN1  SING  N  N  49  
8PG  CAN  HAN2  SING  N  N  50  
8PG  CAQ  CAT   SING  N  N  51  
8PG  CAQ  HAQ1  SING  N  N  52  
8PG  CAQ  HAQ2  SING  N  N  53  
8PG  CAT  OAD   DOUB  N  N  54  
8PG  CAT  OAB   SING  N  N  55  
8PG  OAB  HAB   SING  N  N  56  
#   #
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
8PG  SMILES            ACDLabs               10.04  "O=C(O)CCCCCCC1C(=O)C=CC1/C=C/C(O)CCCCC"  
8PG  SMILES_CANONICAL  CACTVS                3.341  "CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@H]1CCCCCCC(O)=O"  
8PG  SMILES            CACTVS                3.341  "CCCCC[CH](O)C=C[CH]1C=CC(=O)[CH]1CCCCCCC(O)=O"  
8PG  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CCCCC[C@@H](\C=C\[C@H]1C=CC(=O)[C@H]1CCCCCCC(=O)O)O"  
8PG  SMILES            "OpenEye OEToolkits"  1.5.0  "CCCCCC(C=CC1C=CC(=O)C1CCCCCCC(=O)O)O"  
8PG  InChI             InChI                 1.03   "InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18-/m0/s1"  
8PG  InChIKey          InChI                 1.03   BGKHCLZFGPIKKU-DRSVPBQLSA-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
8PG  "SYSTEMATIC NAME"  ACDLabs               10.04  "(8beta,12alpha,13E,15S)-15-hydroxy-9-oxoprosta-10,13-dien-1-oic acid"  
8PG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "7-[(1S,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxo-1-cyclopent-3-enyl]heptanoic 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
8PG  "Create component"   2006-02-27  RCSB  
8PG  "Modify descriptor"  2011-06-04  RCSB  
8PG  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     8PG
_pdbx_chem_comp_synonyms.name        "8-ISO PROSTAGLANDIN A1 (8-ISO PGA1)"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
