data_PGX
#

_chem_comp.id                                   PGX
_chem_comp.name                                 "7-[6-(3-HYDROPEROXY-OCT-1-ENYL)-2,3-DIOXA-BICYCLO[2.2.1]HEPT-5-YL]-HEPT-5-ENOIC ACID"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H32 O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "PROSTAGLANDIN G2"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    1999-11-10
_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                       368.464
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    PGX
_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       1DD0
_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
PGX  C1    C1    C  0  1  N  N  N  70.057  15.557  43.029   3.190  -0.466  -6.389  C1    PGX   1  
PGX  C2    C2    C  0  1  N  N  N  70.536  15.736  41.598   2.638  -0.034  -5.055  C2    PGX   2  
PGX  C3    C3    C  0  1  N  N  N  71.329  17.037  41.339   1.196   0.443  -5.231  C3    PGX   3  
PGX  C4    C4    C  0  1  N  N  N  70.670  17.916  40.256   0.635   0.881  -3.876  C4    PGX   4  
PGX  C5    C5    C  0  1  N  N  N  69.646  18.899  40.812  -0.785   1.352  -4.049  C5    PGX   5  
PGX  C6    C6    C  0  1  N  N  N  69.561  20.221  40.575  -1.737   0.847  -3.305  C6    PGX   6  
PGX  C7    C7    C  0  1  N  N  N  70.450  21.087  39.687  -1.394  -0.086  -2.173  C7    PGX   7  
PGX  C8    C8    C  0  1  N  N  R  69.668  21.996  38.679  -2.043   0.417  -0.882  C8    PGX   8  
PGX  C9    C9    C  0  1  N  N  S  69.888  23.551  38.774  -3.599   0.442  -1.025  C9    PGX   9  
PGX  C10   C10   C  0  1  N  N  N  69.219  24.073  37.506  -4.036   0.278   0.472  C10   PGX  10  
PGX  C11   C11   C  0  1  N  N  R  70.266  23.261  36.753  -3.212  -1.035   0.711  C11   PGX  11  
PGX  C12   C12   C  0  1  N  N  R  69.977  21.784  37.171  -1.788  -0.569   0.280  C12   PGX  12  
PGX  C13   C13   C  0  1  N  N  N  68.973  21.144  36.228  -1.093   0.127   1.421  C13   PGX  13  
PGX  C14   C14   C  0  1  N  N  N  68.636  19.866  36.321   0.066  -0.308   1.847  C14   PGX  14  
PGX  C15   C15   C  0  1  N  N  S  67.639  19.162  35.456   0.760   0.389   2.988  C15   PGX  15  
PGX  C16   C16   C  0  1  N  N  N  66.205  19.660  35.742   0.960  -0.595   4.141  C16   PGX  16  
PGX  C17   C17   C  0  1  N  N  N  65.413  20.193  34.550   1.665   0.112   5.300  C17   PGX  17  
PGX  C18   C18   C  0  1  N  N  N  64.011  20.649  34.960   1.866  -0.872   6.454  C18   PGX  18  
PGX  C19   C19   C  0  1  N  N  N  63.226  21.173  33.750   2.571  -0.164   7.612  C19   PGX  19  
PGX  C20   C20   C  0  1  N  N  N  61.827  21.624  34.161   2.771  -1.149   8.766  C20   PGX  20  
PGX  O1    O1    O  0  1  N  N  N  70.181  14.440  43.563   2.500  -0.398  -7.379  O1    PGX  21  
PGX  O2    O2    O  0  1  N  N  N  69.558  16.524  43.629   4.448  -0.926  -6.478  O2    PGX  22  
PGX  O3    O3    O  0  1  N  N  N  71.275  23.918  38.554  -3.927  -0.886  -1.528  O3    PGX  23  
PGX  O4    O4    O  0  1  N  N  N  71.496  23.744  37.340  -3.671  -1.849  -0.408  O4    PGX  24  
PGX  O5    O5    O  0  1  N  N  N  67.701  17.744  35.735  -0.038   1.487   3.432  O5    PGX  25  
PGX  O6    O6    O  0  1  N  N  N  67.087  17.017  34.920   0.886   2.503   3.951  O6    PGX  26  
PGX  H21   1H2   H  0  1  N  N  N  71.131  14.849  41.276   3.245   0.778  -4.657  H21   PGX  27  
PGX  H22   2H2   H  0  1  N  N  N  69.677  15.659  40.890   2.660  -0.876  -4.363  H22   PGX  28  
PGX  H31   1H3   H  0  1  N  N  N  71.484  17.609  42.283   0.589  -0.370  -5.629  H31   PGX  29  
PGX  H32   2H3   H  0  1  N  N  N  72.392  16.817  41.087   1.174   1.285  -5.923  H32   PGX  30  
PGX  H41   1H4   H  0  1  N  N  N  71.443  18.449  39.655   1.242   1.694  -3.478  H41   PGX  31  
PGX  H42   2H4   H  0  1  N  N  N  70.217  17.284  39.456   0.657   0.039  -3.184  H42   PGX  32  
PGX  H51   1H5   H  0  1  N  N  N  68.833  18.605  41.498  -1.018   2.106  -4.786  H51   PGX  33  
PGX  H61   1H6   H  0  1  N  N  N  68.706  20.621  41.146  -2.769   1.099  -3.503  H61   PGX  34  
PGX  H71   1H7   H  0  1  N  N  N  71.140  21.701  40.309  -0.312  -0.121  -2.046  H71   PGX  35  
PGX  H72   2H7   H  0  1  N  N  N  71.192  20.455  39.145  -1.766  -1.085  -2.400  H72   PGX  36  
PGX  H81   1H8   H  0  1  N  N  N  68.652  21.666  39.002  -1.667   1.409  -0.630  H81   PGX  37  
PGX  H91   1H9   H  0  1  N  N  N  69.530  23.923  39.762  -4.029   1.283  -1.569  H91   PGX  38  
PGX  H101  1H10  H  0  0  N  N  N  68.127  23.942  37.320  -5.110   0.117   0.573  H101  PGX  39  
PGX  H102  2H10  H  0  0  N  N  N  69.076  25.163  37.322  -3.689   1.102   1.096  H102  PGX  40  
PGX  H111  1H11  H  0  0  N  N  N  70.286  23.336  35.640  -3.292  -1.487   1.700  H111  PGX  41  
PGX  H121  1H12  H  0  0  N  N  N  70.770  21.006  37.074  -1.196  -1.418  -0.063  H121  PGX  42  
PGX  H131  1H13  H  0  0  N  N  N  68.442  21.651  35.404  -1.551   0.986   1.888  H131  PGX  43  
PGX  H141  1H14  H  0  0  N  N  N  69.197  19.377  37.135   0.524  -1.167   1.380  H141  PGX  44  
PGX  H151  1H15  H  0  0  N  N  N  67.883  19.371  34.388   1.730   0.757   2.652  H151  PGX  45  
PGX  H161  1H16  H  0  0  N  N  N  65.623  18.854  36.247   1.570  -1.433   3.802  H161  PGX  46  
PGX  H162  2H16  H  0  0  N  N  N  66.230  20.429  36.548  -0.008  -0.964   4.477  H162  PGX  47  
PGX  H171  1H17  H  0  0  N  N  N  65.967  21.005  34.024   1.056   0.950   5.639  H171  PGX  48  
PGX  H172  2H17  H  0  0  N  N  N  65.372  19.446  33.722   2.635   0.481   4.965  H172  PGX  49  
PGX  H181  1H18  H  0  0  N  N  N  63.455  19.841  35.491   2.475  -1.710   6.115  H181  PGX  50  
PGX  H182  2H18  H  0  0  N  N  N  64.047  21.400  35.782   0.896  -1.240   6.789  H182  PGX  51  
PGX  H191  1H19  H  0  0  N  N  N  63.779  21.982  33.219   1.961   0.673   7.951  H191  PGX  52  
PGX  H192  2H19  H  0  0  N  N  N  63.191  20.422  32.925   3.540   0.204   7.277  H192  PGX  53  
PGX  H201  1H20  H  0  0  N  N  N  61.256  22.004  33.281   3.273  -0.644   9.591  H201  PGX  54  
PGX  H202  2H20  H  0  0  N  N  N  61.273  20.815  34.692   1.801  -1.517   9.101  H202  PGX  55  
PGX  H203  3H20  H  0  0  N  N  N  61.861  22.374  34.985   3.380  -1.986   8.427  H203  PGX  56  
PGX  HO2   HO2   H  0  1  N  N  N  69.258  16.412  44.523   4.802  -1.203  -7.335  HO2   PGX  57  
PGX  HO61  1HO6  H  0  0  N  N  N  67.127  16.085  35.103   0.345   3.246   4.252  HO61  PGX  58  
#   #
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
PGX  C1   C2    SING  N  N   1  
PGX  C1   O1    DOUB  N  N   2  
PGX  C1   O2    SING  N  N   3  
PGX  C2   C3    SING  N  N   4  
PGX  C2   H21   SING  N  N   5  
PGX  C2   H22   SING  N  N   6  
PGX  C3   C4    SING  N  N   7  
PGX  C3   H31   SING  N  N   8  
PGX  C3   H32   SING  N  N   9  
PGX  C4   C5    SING  N  N  10  
PGX  C4   H41   SING  N  N  11  
PGX  C4   H42   SING  N  N  12  
PGX  C5   C6    DOUB  N  Z  13  
PGX  C5   H51   SING  N  N  14  
PGX  C6   C7    SING  N  N  15  
PGX  C6   H61   SING  N  N  16  
PGX  C7   C8    SING  N  N  17  
PGX  C7   H71   SING  N  N  18  
PGX  C7   H72   SING  N  N  19  
PGX  C8   C9    SING  N  N  20  
PGX  C8   C12   SING  N  N  21  
PGX  C8   H81   SING  N  N  22  
PGX  C9   C10   SING  N  N  23  
PGX  C9   O3    SING  N  N  24  
PGX  C9   H91   SING  N  N  25  
PGX  C10  C11   SING  N  N  26  
PGX  C10  H101  SING  N  N  27  
PGX  C10  H102  SING  N  N  28  
PGX  C11  C12   SING  N  N  29  
PGX  C11  O4    SING  N  N  30  
PGX  C11  H111  SING  N  N  31  
PGX  C12  C13   SING  N  N  32  
PGX  C12  H121  SING  N  N  33  
PGX  C13  C14   DOUB  N  E  34  
PGX  C13  H131  SING  N  N  35  
PGX  C14  C15   SING  N  N  36  
PGX  C14  H141  SING  N  N  37  
PGX  C15  C16   SING  N  N  38  
PGX  C15  O5    SING  N  N  39  
PGX  C15  H151  SING  N  N  40  
PGX  C16  C17   SING  N  N  41  
PGX  C16  H161  SING  N  N  42  
PGX  C16  H162  SING  N  N  43  
PGX  C17  C18   SING  N  N  44  
PGX  C17  H171  SING  N  N  45  
PGX  C17  H172  SING  N  N  46  
PGX  C18  C19   SING  N  N  47  
PGX  C18  H181  SING  N  N  48  
PGX  C18  H182  SING  N  N  49  
PGX  C19  C20   SING  N  N  50  
PGX  C19  H191  SING  N  N  51  
PGX  C19  H192  SING  N  N  52  
PGX  C20  H201  SING  N  N  53  
PGX  C20  H202  SING  N  N  54  
PGX  C20  H203  SING  N  N  55  
PGX  O2   HO2   SING  N  N  56  
PGX  O3   O4    SING  N  N  57  
PGX  O5   O6    SING  N  N  58  
PGX  O6   HO61  SING  N  N  59  
#   #
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
PGX  SMILES            ACDLabs               10.04  "O=C(O)CCC/C=C\CC2C1OOC(C1)C2/C=C/C(OO)CCCCC"  
PGX  SMILES_CANONICAL  CACTVS                3.341  "CCCCC[C@H](OO)/C=C/[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(O)=O"  
PGX  SMILES            CACTVS                3.341  "CCCCC[CH](OO)C=C[CH]1[CH]2C[CH](OO2)[CH]1CC=CCCCC(O)=O"  
PGX  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CCCCC[C@@H](\C=C\[C@H]1[C@H]2C[C@@H]([C@@H]1C\C=C/CCCC(=O)O)OO2)OO"  
PGX  SMILES            "OpenEye OEToolkits"  1.5.0  "CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)OO2)OO"  
PGX  InChI             InChI                 1.03   "InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1"  
PGX  InChIKey          InChI                 1.03   SGUKUZOVHSFKPH-YNNPMVKQSA-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
PGX  "SYSTEMATIC NAME"  ACDLabs               10.04  "(5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid"  
PGX  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(Z)-7-[(1S,4R,5R,6R)-5-[(E,3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-6-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
PGX  "Create component"   1999-11-10  RCSB  
PGX  "Modify descriptor"  2011-06-04  RCSB  
PGX  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     PGX
_pdbx_chem_comp_synonyms.name        "PROSTAGLANDIN G2"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
