data_8SU
#

_chem_comp.id                                   8SU
_chem_comp.name                                 "(~{Z})-7-[(1~{R},5~{S})-2-oxidanylidene-5-[(~{E},3~{S})-3-oxidanyloct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoic 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                        "PROSTAGLANDIN A2 (PGA2)"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-09-12
_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                    8SU
_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       5YD6
_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
8SU  O9   O1   O  0  1  N  N  N  -3.906  -19.484  20.223  -1.730  -4.554   0.384  O9   8SU   1  
8SU  C9   C1   C  0  1  N  N  N  -3.643  -19.292  19.045  -0.908  -3.831  -0.140  C9   8SU   2  
8SU  C10  C2   C  0  1  N  N  N  -4.527  -18.597  18.107   0.100  -4.236  -1.115  C10  8SU   3  
8SU  C11  C3   C  0  1  N  N  N  -4.139  -18.922  16.876   0.856  -3.221  -1.507  C11  8SU   4  
8SU  C12  C4   C  0  1  N  N  S  -2.754  -19.547  16.886   0.433  -1.949  -0.816  C12  8SU   5  
8SU  C13  C5   C  0  1  N  N  N  -2.899  -20.846  16.151   1.570  -1.400   0.007  C13  8SU   6  
8SU  C14  C6   C  0  1  N  N  N  -1.973  -21.560  15.540   2.026  -0.194  -0.227  C14  8SU   7  
8SU  C15  C7   C  0  1  N  N  S  -2.563  -22.787  14.896   3.162   0.354   0.596  C15  8SU   8  
8SU  C16  C8   C  0  1  N  N  N  -1.594  -23.962  14.960   4.293   0.803  -0.332  C16  8SU   9  
8SU  C17  C9   C  0  1  N  N  N  -2.210  -25.248  14.420   5.394   1.473   0.493  C17  8SU  10  
8SU  C18  C10  C  0  1  N  N  N  -3.105  -25.906  15.465   6.525   1.921  -0.435  C18  8SU  11  
8SU  C19  C11  C  0  1  N  N  N  -3.395  -27.370  15.174   7.626   2.592   0.390  C19  8SU  12  
8SU  C20  C12  C  0  1  N  N  N  -4.612  -27.556  14.305   8.757   3.040  -0.538  C20  8SU  13  
8SU  O15  O2   O  0  1  N  N  N  -2.908  -22.459  13.536   3.645  -0.660   1.479  O15  8SU  14  
8SU  C8   C13  C  0  1  N  N  R  -2.406  -19.763  18.359  -0.745  -2.344   0.092  C8   8SU  15  
8SU  C7   C14  C  0  1  N  N  N  -1.246  -18.877  18.792  -2.012  -1.589  -0.315  C7   8SU  16  
8SU  C6   C15  C  0  1  N  N  N  -0.132  -19.696  19.415  -3.117  -1.899   0.662  C6   8SU  17  
8SU  C5   C16  C  0  1  N  N  N   1.141  -19.274  19.476  -3.773  -0.924   1.241  C5   8SU  18  
8SU  C4   C17  C  0  1  N  N  N   1.619  -17.933  18.943  -3.541   0.501   0.808  C4   8SU  19  
8SU  C3   C18  C  0  1  N  N  N   2.153  -18.074  17.520  -4.880   1.149   0.449  C3   8SU  20  
8SU  C2   C19  C  0  1  N  N  N   2.688  -16.739  16.999  -4.644   2.595   0.010  C2   8SU  21  
8SU  C1   C20  C  0  1  N  N  N   4.198  -16.759  16.859  -5.963   3.234  -0.344  C1   8SU  22  
8SU  O1   O3   O  0  1  N  N  N   4.844  -15.783  17.306  -6.001   4.510  -0.759  O1   8SU  23  
8SU  O2   O4   O  0  1  N  N  N   4.750  -17.736  16.296  -6.986   2.597  -0.253  O2   8SU  24  
8SU  H1   H1   H  0  1  N  N  N  -5.344  -17.941  18.367   0.217  -5.248  -1.474  H1   8SU  25  
8SU  H3   H3   H  0  1  N  N  N  -4.731  -18.762  15.987   1.664  -3.295  -2.219  H3   8SU  26  
8SU  H5   H5   H  0  1  N  N  N  -2.019  -18.890  16.399   0.108  -1.211  -1.549  H5   8SU  27  
8SU  H6   H6   H  0  1  N  N  N  -3.899  -21.253  16.117   2.009  -2.001   0.790  H6   8SU  28  
8SU  H8   H8   H  0  1  N  N  N  -0.926  -21.298  15.506   1.586   0.407  -1.009  H8   8SU  29  
8SU  H10  H10  H  0  1  N  N  N  -3.475  -23.064  15.446   2.811   1.206   1.179  H10  8SU  30  
8SU  H11  H11  H  0  1  N  N  N  -1.301  -24.123  16.008   4.704  -0.064  -0.849  H11  8SU  31  
8SU  H12  H12  H  0  1  N  N  N  -0.703  -23.719  14.363   3.905   1.511  -1.063  H12  8SU  32  
8SU  H13  H13  H  0  1  N  N  N  -2.810  -25.013  13.529   4.984   2.340   1.010  H13  8SU  33  
8SU  H14  H14  H  0  1  N  N  N  -1.405  -25.945  14.146   5.783   0.764   1.224  H14  8SU  34  
8SU  H15  H15  H  0  1  N  N  N  -2.608  -25.837  16.444   6.936   1.054  -0.952  H15  8SU  35  
8SU  H16  H16  H  0  1  N  N  N  -4.060  -25.361  15.499   6.136   2.630  -1.166  H16  8SU  36  
8SU  H17  H17  H  0  1  N  N  N  -3.559  -27.893  16.128   7.215   3.459   0.907  H17  8SU  37  
8SU  H18  H18  H  0  1  N  N  N  -2.525  -27.807  14.661   8.015   1.883   1.121  H18  8SU  38  
8SU  H19  H19  H  0  1  N  N  N  -4.775  -28.629  14.127   9.168   2.173  -1.055  H19  8SU  39  
8SU  H20  H20  H  0  1  N  N  N  -5.492  -27.131  14.810   8.368   3.749  -1.269  H20  8SU  40  
8SU  H21  H21  H  0  1  N  N  N  -4.458  -27.044  13.344   9.541   3.517   0.050  H21  8SU  41  
8SU  H22  H22  H  0  1  N  N  N  -3.511  -21.725  13.530   3.974  -1.450   1.028  H22  8SU  42  
8SU  H23  H23  H  0  1  N  N  N  -2.200  -20.823  18.569  -0.504  -2.149   1.137  H23  8SU  43  
8SU  H24  H24  H  0  1  N  N  N  -0.852  -18.346  17.913  -1.813  -0.517  -0.310  H24  8SU  44  
8SU  H25  H25  H  0  1  N  N  N  -1.609  -18.146  19.529  -2.314  -1.898  -1.315  H25  8SU  45  
8SU  H26  H26  H  0  1  N  N  N  -0.374  -20.664  19.829  -3.368  -2.926   0.885  H26  8SU  46  
8SU  H27  H27  H  0  1  N  N  N   1.870  -19.927  19.932  -4.480  -1.141   2.028  H27  8SU  47  
8SU  H28  H28  H  0  1  N  N  N   2.421  -17.552  19.593  -3.075   1.056   1.621  H28  8SU  48  
8SU  H29  H29  H  0  1  N  N  N   0.778  -17.224  18.944  -2.886   0.514  -0.063  H29  8SU  49  
8SU  H30  H30  H  0  1  N  N  N   1.340  -18.416  16.863  -5.346   0.593  -0.364  H30  8SU  50  
8SU  H31  H31  H  0  1  N  N  N   2.966  -18.815  17.513  -5.535   1.136   1.320  H31  8SU  51  
8SU  H32  H32  H  0  1  N  N  N   2.405  -15.942  17.703  -4.178   3.151   0.823  H32  8SU  52  
8SU  H33  H33  H  0  1  N  N  N   2.241  -16.535  16.015  -3.989   2.609  -0.862  H33  8SU  53  
8SU  H34  H34  H  0  1  N  N  N   5.771  -15.917  17.147  -6.870   4.876  -0.974  H34  8SU  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
8SU  O15  C15  SING  N  N   1  
8SU  C20  C19  SING  N  N   2  
8SU  C17  C16  SING  N  N   3  
8SU  C17  C18  SING  N  N   4  
8SU  C15  C16  SING  N  N   5  
8SU  C15  C14  SING  N  N   6  
8SU  C19  C18  SING  N  N   7  
8SU  C14  C13  DOUB  N  E   8  
8SU  C13  C12  SING  N  N   9  
8SU  O2   C1   DOUB  N  N  10  
8SU  C1   C2   SING  N  N  11  
8SU  C1   O1   SING  N  N  12  
8SU  C11  C12  SING  N  N  13  
8SU  C11  C10  DOUB  N  N  14  
8SU  C12  C8   SING  N  N  15  
8SU  C2   C3   SING  N  N  16  
8SU  C3   C4   SING  N  N  17  
8SU  C10  C9   SING  N  N  18  
8SU  C8   C7   SING  N  N  19  
8SU  C8   C9   SING  N  N  20  
8SU  C7   C6   SING  N  N  21  
8SU  C4   C5   SING  N  N  22  
8SU  C9   O9   DOUB  N  N  23  
8SU  C6   C5   DOUB  N  Z  24  
8SU  C10  H1   SING  N  N  25  
8SU  C11  H3   SING  N  N  26  
8SU  C12  H5   SING  N  N  27  
8SU  C13  H6   SING  N  N  28  
8SU  C14  H8   SING  N  N  29  
8SU  C15  H10  SING  N  N  30  
8SU  C16  H11  SING  N  N  31  
8SU  C16  H12  SING  N  N  32  
8SU  C17  H13  SING  N  N  33  
8SU  C17  H14  SING  N  N  34  
8SU  C18  H15  SING  N  N  35  
8SU  C18  H16  SING  N  N  36  
8SU  C19  H17  SING  N  N  37  
8SU  C19  H18  SING  N  N  38  
8SU  C20  H19  SING  N  N  39  
8SU  C20  H20  SING  N  N  40  
8SU  C20  H21  SING  N  N  41  
8SU  O15  H22  SING  N  N  42  
8SU  C8   H23  SING  N  N  43  
8SU  C7   H24  SING  N  N  44  
8SU  C7   H25  SING  N  N  45  
8SU  C6   H26  SING  N  N  46  
8SU  C5   H27  SING  N  N  47  
8SU  C4   H28  SING  N  N  48  
8SU  C4   H29  SING  N  N  49  
8SU  C3   H30  SING  N  N  50  
8SU  C3   H31  SING  N  N  51  
8SU  C2   H32  SING  N  N  52  
8SU  C2   H33  SING  N  N  53  
8SU  O1   H34  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
8SU  InChI             InChI                 1.03   "InChI=1S/C20H30O4/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/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1"  
8SU  InChIKey          InChI                 1.03   MYHXHCUNDDAEOZ-FOSBLDSVSA-N  
8SU  SMILES_CANONICAL  CACTVS                3.385  "CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1C\C=C/CCCC(O)=O"  
8SU  SMILES            CACTVS                3.385  "CCCCC[CH](O)C=C[CH]1C=CC(=O)[CH]1CC=CCCCC(O)=O"  
8SU  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O"  
8SU  SMILES            "OpenEye OEToolkits"  2.0.6  "CCCCCC(C=CC1C=CC(=O)C1CC=CCCCC(=O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          8SU
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "(~{Z})-7-[(1~{R},5~{S})-2-oxidanylidene-5-[(~{E},3~{S})-3-oxidanyloct-1-enyl]cyclopent-3-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
8SU  "Create component"  2017-09-12  PDBJ  
8SU  "Modify synonyms"   2017-09-13  PDBJ  
8SU  "Initial release"   2019-03-27  RCSB  
8SU  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     8SU
_pdbx_chem_comp_synonyms.name        "PROSTAGLANDIN A2 (PGA2)"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
