data_PJ2
#

_chem_comp.id                                   PJ2
_chem_comp.name                                 "(5Z,12Z,15S)-15-hydroxy-11-oxoprosta-5,9,12-trien-1-oic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H30 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "delta12-prostaglandine J2"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2009-09-29
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       334.450
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    PJ2
_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       3A73
_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
PJ2  CAA   CAA   C  0  1  N  N  N  10.955  35.693  -30.652   7.705   3.635  -0.929  CAA   PJ2   1  
PJ2  OAB   OAB   O  0  1  N  N  N   6.901  29.529  -30.416  -6.147   3.010  -0.987  OAB   PJ2   2  
PJ2  OAC   OAC   O  0  1  N  N  N  12.012  30.937  -38.129   2.362  -3.558  -0.620  OAC   PJ2   3  
PJ2  OAD   OAD   O  0  1  N  N  N   7.156  31.071  -28.886  -5.129   4.674   0.052  OAD   PJ2   4  
PJ2  OAE   OAE   O  0  1  N  N  N  11.007  33.829  -34.475   2.131   1.071   1.570  OAE   PJ2   5  
PJ2  CAF   CAF   C  0  1  N  N  N   7.476  29.621  -34.193  -4.221  -1.462   0.127  CAF   PJ2   6  
PJ2  CAG   CAG   C  0  1  N  N  N   7.713  29.028  -35.408  -3.310  -2.252  -0.387  CAG   PJ2   7  
PJ2  CAH   CAH   C  0  1  N  N  N  11.025  28.873  -37.775   0.186  -4.481  -1.004  CAH   PJ2   8  
PJ2  CAI   CAI   C  0  1  N  N  N  10.277  28.317  -36.836  -1.048  -4.191  -0.621  CAI   PJ2   9  
PJ2  CAJ   CAJ   C  0  1  N  N  N  10.965  31.805  -35.837   0.921  -1.535   1.068  CAJ   PJ2  10  
PJ2  CAK   CAK   C  0  1  N  N  N  11.766  36.224  -31.812   6.198   3.409  -0.798  CAK   PJ2  11  
PJ2  CAL   CAL   C  0  1  N  N  N   8.001  30.784  -33.641  -3.842  -0.082   0.598  CAL   PJ2  12  
PJ2  CAM   CAM   C  0  1  N  N  N   8.535  29.663  -36.253  -1.858  -1.850  -0.353  CAM   PJ2  13  
PJ2  CAN   CAN   C  0  1  N  N  N  11.767  32.808  -36.412   2.405  -1.275   1.058  CAN   PJ2  14  
PJ2  CAO   CAO   C  0  1  N  N  N  11.351  35.699  -33.193   5.940   2.013  -0.227  CAO   PJ2  15  
PJ2  CAP   CAP   C  0  1  N  N  N   8.252  30.499  -32.132  -4.761   0.951  -0.057  CAP   PJ2  16  
PJ2  CAQ   CAQ   C  0  1  N  N  N  12.185  36.163  -34.395   4.432   1.786  -0.096  CAQ   PJ2  17  
PJ2  CAR   CAR   C  0  1  N  N  N   7.750  31.524  -31.137  -4.377   2.352   0.422  CAR   PJ2  18  
PJ2  CAS   CAS   C  0  1  N  N  N  12.608  35.082  -35.404   4.174   0.390   0.475  CAS   PJ2  19  
PJ2  CAT   CAT   C  0  1  N  N  N   7.203  30.648  -30.050  -5.282   3.369  -0.223  CAT   PJ2  20  
PJ2  CAU   CAU   C  0  1  N  N  N  11.330  30.139  -37.493   1.158  -3.538  -0.441  CAU   PJ2  21  
PJ2  CAV   CAV   C  0  1  N  N  N  10.762  30.527  -36.336   0.420  -2.560   0.381  CAV   PJ2  22  
PJ2  CAW   CAW   C  0  1  N  N  S  11.483  34.149  -35.710   2.667   0.163   0.605  CAW   PJ2  23  
PJ2  CAX   CAX   C  0  1  N  N  S   9.938  29.366  -35.872  -1.032  -2.976   0.273  CAX   PJ2  24  
PJ2  HAA   HAA   H  0  1  N  N  N  11.329  36.127  -29.713   8.172   3.552   0.053  HAA   PJ2  25  
PJ2  HAAA  HAAA  H  0  0  N  N  N   9.898  35.968  -30.787   8.129   2.886  -1.597  HAAA  PJ2  26  
PJ2  HAAB  HAAB  H  0  0  N  N  N  11.047  34.598  -30.612   7.889   4.630  -1.335  HAAB  PJ2  27  
PJ2  HOAD  HOAD  H  0  0  N  N  N   6.844  30.382  -28.311  -5.734   5.289  -0.386  HOAD  PJ2  28  
PJ2  HOAE  HOAE  H  0  0  N  N  N  10.813  34.625  -33.994   2.511   0.976   2.454  HOAE  PJ2  29  
PJ2  HAF   HAF   H  0  1  N  N  N   6.768  29.101  -33.565  -5.243  -1.801   0.212  HAF   PJ2  30  
PJ2  HAG   HAG   H  0  1  N  N  N   7.255  28.086  -35.672  -3.600  -3.191  -0.836  HAG   PJ2  31  
PJ2  HAH   HAH   H  0  1  N  N  N  11.351  28.360  -38.668   0.444  -5.311  -1.645  HAH   PJ2  32  
PJ2  HAI   HAI   H  0  1  N  N  N   9.973  27.282  -36.789  -1.933  -4.741  -0.905  HAI   PJ2  33  
PJ2  HAJ   HAJ   H  0  1  N  N  N  10.458  32.055  -34.917   0.263  -0.891   1.634  HAJ   PJ2  34  
PJ2  HAK   HAK   H  0  1  N  N  N  11.653  37.318  -31.824   5.774   4.158  -0.130  HAK   PJ2  35  
PJ2  HAKA  HAKA  H  0  0  N  N  N  12.814  35.933  -31.646   5.731   3.492  -1.779  HAKA  PJ2  36  
PJ2  HAL   HAL   H  0  1  N  N  N   8.944  31.052  -34.141  -3.947  -0.027   1.682  HAL   PJ2  37  
PJ2  HALA  HALA  H  0  0  N  N  N   7.292  31.616  -33.759  -2.808   0.125   0.322  HALA  PJ2  38  
PJ2  HAM   HAM   H  0  1  N  N  N   8.349  29.317  -37.281  -1.509  -1.664  -1.368  HAM   PJ2  39  
PJ2  HAMA  HAMA  H  0  0  N  N  N   8.358  30.747  -36.197  -1.746  -0.943   0.242  HAMA  PJ2  40  
PJ2  HAN   HAN   H  0  1  N  N  N  12.828  32.546  -36.290   2.806  -1.419   2.061  HAN   PJ2  41  
PJ2  HANA  HANA  H  0  0  N  N  N  11.534  32.897  -37.483   2.890  -1.966   0.369  HANA  PJ2  42  
PJ2  HAO   HAO   H  0  1  N  N  N  11.423  34.602  -33.155   6.363   1.263  -0.895  HAO   PJ2  43  
PJ2  HAOA  HAOA  H  0  0  N  N  N  10.318  36.035  -33.368   6.406   1.929   0.754  HAOA  PJ2  44  
PJ2  HAP   HAP   H  0  1  N  N  N   7.747  29.551  -31.897  -4.656   0.895  -1.140  HAP   PJ2  45  
PJ2  HAPA  HAPA  H  0  0  N  N  N   9.341  30.428  -31.997  -5.795   0.743   0.219  HAPA  PJ2  46  
PJ2  HAQ   HAQ   H  0  1  N  N  N  11.579  36.899  -34.944   4.009   2.536   0.572  HAQ   PJ2  47  
PJ2  HAQA  HAQA  H  0  0  N  N  N  13.107  36.611  -33.996   3.966   1.869  -1.078  HAQA  PJ2  48  
PJ2  HAR   HAR   H  0  1  N  N  N   8.555  32.180  -30.775  -4.482   2.407   1.506  HAR   PJ2  49  
PJ2  HARA  HARA  H  0  0  N  N  N   6.979  32.179  -31.569  -3.343   2.559   0.146  HARA  PJ2  50  
PJ2  HAS   HAS   H  0  1  N  N  N  12.926  35.572  -36.336   4.598  -0.360  -0.194  HAS   PJ2  51  
PJ2  HASA  HASA  H  0  0  N  N  N  13.441  34.505  -34.977   4.641   0.307   1.456  HASA  PJ2  52  
PJ2  HAW   HAW   H  0  1  N  N  N  10.838  34.676  -36.429   2.189   0.334  -0.359  HAW   PJ2  53  
PJ2  HAX   HAX   H  0  1  N  N  N  10.081  29.140  -34.805  -1.426  -3.228   1.257  HAX   PJ2  54  
#   #
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
PJ2  CAA  CAK   SING  N  N   1  
PJ2  OAB  CAT   DOUB  N  N   2  
PJ2  OAC  CAU   DOUB  N  N   3  
PJ2  OAD  CAT   SING  N  N   4  
PJ2  OAE  CAW   SING  N  N   5  
PJ2  CAF  CAG   DOUB  N  N   6  
PJ2  CAF  CAL   SING  N  N   7  
PJ2  CAG  CAM   SING  N  N   8  
PJ2  CAH  CAI   DOUB  N  N   9  
PJ2  CAH  CAU   SING  N  N  10  
PJ2  CAI  CAX   SING  N  Z  11  
PJ2  CAJ  CAN   SING  N  N  12  
PJ2  CAJ  CAV   DOUB  N  N  13  
PJ2  CAK  CAO   SING  N  N  14  
PJ2  CAL  CAP   SING  N  N  15  
PJ2  CAM  CAX   SING  N  N  16  
PJ2  CAN  CAW   SING  N  N  17  
PJ2  CAO  CAQ   SING  N  N  18  
PJ2  CAP  CAR   SING  N  N  19  
PJ2  CAQ  CAS   SING  N  N  20  
PJ2  CAR  CAT   SING  N  N  21  
PJ2  CAS  CAW   SING  N  Z  22  
PJ2  CAU  CAV   SING  N  N  23  
PJ2  CAV  CAX   SING  N  N  24  
PJ2  CAA  HAA   SING  N  N  25  
PJ2  CAA  HAAA  SING  N  N  26  
PJ2  CAA  HAAB  SING  N  N  27  
PJ2  OAD  HOAD  SING  N  N  28  
PJ2  OAE  HOAE  SING  N  N  29  
PJ2  CAF  HAF   SING  N  N  30  
PJ2  CAG  HAG   SING  N  N  31  
PJ2  CAH  HAH   SING  N  N  32  
PJ2  CAI  HAI   SING  N  N  33  
PJ2  CAJ  HAJ   SING  N  N  34  
PJ2  CAK  HAK   SING  N  N  35  
PJ2  CAK  HAKA  SING  N  N  36  
PJ2  CAL  HAL   SING  N  N  37  
PJ2  CAL  HALA  SING  N  N  38  
PJ2  CAM  HAM   SING  N  N  39  
PJ2  CAM  HAMA  SING  N  N  40  
PJ2  CAN  HAN   SING  N  N  41  
PJ2  CAN  HANA  SING  N  N  42  
PJ2  CAO  HAO   SING  N  N  43  
PJ2  CAO  HAOA  SING  N  N  44  
PJ2  CAP  HAP   SING  N  N  45  
PJ2  CAP  HAPA  SING  N  N  46  
PJ2  CAQ  HAQ   SING  N  N  47  
PJ2  CAQ  HAQA  SING  N  N  48  
PJ2  CAR  HAR   SING  N  N  49  
PJ2  CAR  HARA  SING  N  N  50  
PJ2  CAS  HAS   SING  N  N  51  
PJ2  CAS  HASA  SING  N  N  52  
PJ2  CAW  HAW   SING  N  N  53  
PJ2  CAX  HAX   SING  N  N  54  
#   #
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
PJ2  SMILES            ACDLabs               11.02  "O=C(O)CCC/C=C\CC1C=CC(=O)\C1=C/CC(O)CCCCC"  
PJ2  SMILES_CANONICAL  CACTVS                3.352  "CCCCC[C@H](O)C\C=C/1[C@@H](C\C=C/CCCC(O)=O)C=CC/1=O"  
PJ2  SMILES            CACTVS                3.352  "CCCCC[CH](O)CC=C1[CH](CC=CCCCC(O)=O)C=CC1=O"  
PJ2  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "CCCCC[C@@H](C/C=C\1/[C@H](C=CC1=O)C/C=C\CCCC(=O)O)O"  
PJ2  SMILES            "OpenEye OEToolkits"  1.7.0  "CCCCCC(CC=C1C(C=CC1=O)CC=CCCCC(=O)O)O"  
PJ2  InChI             InChI                 1.03   "InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4-,18-14-/t16-,17-/m0/s1"  
PJ2  InChIKey          InChI                 1.03   TUXFWOHFPFBNEJ-WHYHPIPXSA-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
PJ2  "SYSTEMATIC NAME"  ACDLabs               11.02  "(5Z,12Z,15S)-15-hydroxy-11-oxoprosta-5,9,12-trien-1-oic acid"  
PJ2  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.6.1  "(Z)-7-[(1S,5Z)-5-[(3S)-3-hydroxyoctylidene]-4-oxo-cyclopent-2-en-1-yl]hept-5-enoic 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
PJ2  "Create component"   2009-09-29  PDBJ  
PJ2  "Modify descriptor"  2011-06-04  RCSB  
PJ2  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     PJ2
_pdbx_chem_comp_synonyms.name        "delta12-prostaglandine J2"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
