data_RPG # _chem_comp.id RPG _chem_comp.name "(13E,15S)-15-hydroxy-9-oxoprosta-10,13-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 "PROSTAGLANDIN A1 (PGA1)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-17 _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 336.466 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RPG _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 5Y41 _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 RPG O9 O1 O 0 1 N N N 7.002 -12.391 -20.785 -1.510 3.479 -0.765 O9 RPG 1 RPG C9 C1 C 0 1 N N N 6.600 -13.554 -20.824 -0.544 3.010 -0.199 C9 RPG 2 RPG C10 C2 C 0 1 N N N 7.124 -14.636 -19.990 0.473 3.756 0.534 C10 RPG 3 RPG C11 C3 C 0 1 N N N 6.853 -15.768 -20.642 1.406 2.966 1.044 C11 RPG 4 RPG C12 C4 C 0 1 N N S 5.616 -15.604 -21.514 1.121 1.524 0.705 C12 RPG 5 RPG C13 C5 C 0 1 N N N 5.893 -16.341 -22.790 2.251 0.947 -0.108 C13 RPG 6 RPG C14 C6 C 0 1 N N N 5.391 -17.521 -23.107 2.903 -0.102 0.328 C14 RPG 7 RPG C15 C7 C 0 1 N N S 5.859 -18.112 -24.422 4.033 -0.679 -0.485 C15 RPG 8 RPG C16 C8 C 0 1 N N N 4.862 -17.810 -25.526 5.296 -0.751 0.376 C16 RPG 9 RPG C17 C9 C 0 1 N N N 5.237 -18.485 -26.842 6.408 -1.450 -0.407 C17 RPG 10 RPG C18 C10 C 0 1 N N N 6.697 -18.287 -27.210 7.671 -1.521 0.454 C18 RPG 11 RPG C19 C11 C 0 1 N N N 6.871 -17.750 -28.610 8.784 -2.220 -0.329 C19 RPG 12 RPG C20 C12 C 0 1 N N N 7.933 -18.541 -29.321 10.047 -2.292 0.532 C20 RPG 13 RPG O15 O2 O 0 1 N N N 6.078 -19.536 -24.299 4.277 0.154 -1.620 O15 RPG 14 RPG C8 C13 C 0 1 N N R 5.559 -14.094 -21.763 -0.179 1.543 -0.118 C8 RPG 15 RPG C7 C14 C 0 1 N N N 4.197 -13.504 -21.458 -1.276 0.749 0.594 C7 RPG 16 RPG C6 C15 C 0 1 N N N 3.993 -12.289 -22.349 -2.516 0.678 -0.299 C6 RPG 17 RPG C5 C16 C 0 1 N N N 3.569 -11.073 -21.546 -3.613 -0.117 0.413 C5 RPG 18 RPG C4 C17 C 0 1 N N N 2.120 -10.714 -21.852 -4.853 -0.188 -0.480 C4 RPG 19 RPG C3 C18 C 0 1 N N N 1.713 -9.475 -21.066 -5.949 -0.982 0.233 C3 RPG 20 RPG C2 C19 C 0 1 N N N 1.258 -9.806 -19.645 -7.190 -1.054 -0.660 C2 RPG 21 RPG C1 C20 C 0 1 N N N -0.251 -9.773 -19.577 -8.270 -1.836 0.041 C1 RPG 22 RPG O1 O3 O 0 1 N N N -0.871 -10.856 -19.494 -9.456 -2.028 -0.557 O1 RPG 23 RPG O2 O4 O 0 1 N N N -0.823 -8.659 -19.606 -8.068 -2.290 1.143 O2 RPG 24 RPG H1 H1 H 0 1 N N N 7.628 -14.538 -19.040 0.466 4.830 0.647 H1 RPG 25 RPG H3 H3 H 0 1 N N N 7.432 -16.676 -20.562 2.252 3.306 1.623 H3 RPG 26 RPG H5 H5 H 0 1 N N N 4.708 -15.969 -21.011 0.978 0.943 1.616 H5 RPG 27 RPG H6 H6 H 0 1 N N N 6.553 -15.871 -23.504 2.524 1.399 -1.050 H6 RPG 28 RPG H7 H7 H 0 1 N N N 4.689 -18.034 -22.467 2.629 -0.554 1.270 H7 RPG 29 RPG H8 H8 H 0 1 N N N 6.811 -17.630 -24.688 3.765 -1.681 -0.820 H8 RPG 30 RPG H9 H9 H 0 1 N N N 4.827 -16.722 -25.683 5.614 0.258 0.638 H9 RPG 31 RPG H10 H10 H 0 1 N N N 3.870 -18.168 -25.215 5.084 -1.312 1.286 H10 RPG 32 RPG H11 H11 H 0 1 N N N 4.612 -18.064 -27.643 6.090 -2.459 -0.669 H11 RPG 33 RPG H12 H12 H 0 1 N N N 5.040 -19.564 -26.752 6.620 -0.888 -1.317 H12 RPG 34 RPG H13 H13 H 0 1 N N N 7.214 -19.255 -27.136 7.990 -0.512 0.716 H13 RPG 35 RPG H14 H14 H 0 1 N N N 7.147 -17.576 -26.501 7.459 -2.083 1.364 H14 RPG 36 RPG H15 H15 H 0 1 N N N 7.171 -16.693 -28.563 8.465 -3.229 -0.591 H15 RPG 37 RPG H16 H16 H 0 1 N N N 5.921 -17.837 -29.157 8.996 -1.659 -1.239 H16 RPG 38 RPG H17 H17 H 0 1 N N N 8.060 -18.150 -30.341 9.835 -2.853 1.442 H17 RPG 39 RPG H18 H18 H 0 1 N N N 8.883 -18.454 -28.774 10.839 -2.790 -0.026 H18 RPG 40 RPG H19 H19 H 0 1 N N N 7.633 -19.598 -29.368 10.365 -1.283 0.793 H19 RPG 41 RPG H20 H20 H 0 1 N N N 6.704 -19.702 -23.604 4.521 1.062 -1.396 H20 RPG 42 RPG H21 H21 H 0 1 N N N 5.838 -13.877 -22.805 -0.005 1.141 -1.117 H21 RPG 43 RPG H22 H22 H 0 1 N N N 4.150 -13.202 -20.401 -0.918 -0.260 0.800 H22 RPG 44 RPG H23 H23 H 0 1 N N N 3.414 -14.250 -21.661 -1.531 1.242 1.532 H23 RPG 45 RPG H24 H24 H 0 1 N N N 3.213 -12.517 -23.091 -2.874 1.686 -0.505 H24 RPG 46 RPG H25 H25 H 0 1 N N N 4.937 -12.064 -22.867 -2.261 0.184 -1.237 H25 RPG 47 RPG H26 H26 H 0 1 N N N 3.669 -11.294 -20.473 -3.255 -1.126 0.619 H26 RPG 48 RPG H27 H27 H 0 1 N N N 4.216 -10.223 -21.807 -3.868 0.377 1.351 H27 RPG 49 RPG H28 H28 H 0 1 N N N 2.014 -10.514 -22.928 -5.211 0.821 -0.686 H28 RPG 50 RPG H29 H29 H 0 1 N N N 1.469 -11.555 -21.570 -4.598 -0.681 -1.417 H29 RPG 51 RPG H30 H30 H 0 1 N N N 2.575 -8.794 -21.011 -5.592 -1.991 0.439 H30 RPG 52 RPG H31 H31 H 0 1 N N N 0.886 -8.978 -21.594 -6.205 -0.489 1.171 H31 RPG 53 RPG H32 H32 H 0 1 N N N 1.615 -10.809 -19.370 -7.548 -0.045 -0.866 H32 RPG 54 RPG H33 H33 H 0 1 N N N 1.673 -9.065 -18.946 -6.935 -1.547 -1.598 H33 RPG 55 RPG H34 H34 H 0 1 N N N -1.805 -10.685 -19.459 -10.117 -2.537 -0.068 H34 RPG 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 RPG C20 C19 SING N N 1 RPG C19 C18 SING N N 2 RPG C18 C17 SING N N 3 RPG C17 C16 SING N N 4 RPG C16 C15 SING N N 5 RPG C15 O15 SING N N 6 RPG C15 C14 SING N N 7 RPG C14 C13 DOUB N E 8 RPG C13 C12 SING N N 9 RPG C6 C5 SING N N 10 RPG C6 C7 SING N N 11 RPG C4 C5 SING N N 12 RPG C4 C3 SING N N 13 RPG C8 C12 SING N N 14 RPG C8 C7 SING N N 15 RPG C8 C9 SING N N 16 RPG C12 C11 SING N N 17 RPG C3 C2 SING N N 18 RPG C9 O9 DOUB N N 19 RPG C9 C10 SING N N 20 RPG C11 C10 DOUB N N 21 RPG C2 C1 SING N N 22 RPG O2 C1 DOUB N N 23 RPG C1 O1 SING N N 24 RPG C10 H1 SING N N 25 RPG C11 H3 SING N N 26 RPG C12 H5 SING N N 27 RPG C13 H6 SING N N 28 RPG C14 H7 SING N N 29 RPG C15 H8 SING N N 30 RPG C16 H9 SING N N 31 RPG C16 H10 SING N N 32 RPG C17 H11 SING N N 33 RPG C17 H12 SING N N 34 RPG C18 H13 SING N N 35 RPG C18 H14 SING N N 36 RPG C19 H15 SING N N 37 RPG C19 H16 SING N N 38 RPG C20 H17 SING N N 39 RPG C20 H18 SING N N 40 RPG C20 H19 SING N N 41 RPG O15 H20 SING N N 42 RPG C8 H21 SING N N 43 RPG C7 H22 SING N N 44 RPG C7 H23 SING N N 45 RPG C6 H24 SING N N 46 RPG C6 H25 SING N N 47 RPG C5 H26 SING N N 48 RPG C5 H27 SING N N 49 RPG C4 H28 SING N N 50 RPG C4 H29 SING N N 51 RPG C3 H30 SING N N 52 RPG C3 H31 SING N N 53 RPG C2 H32 SING N N 54 RPG C2 H33 SING N N 55 RPG O1 H34 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 RPG 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" RPG InChIKey InChI 1.03 BGKHCLZFGPIKKU-LDDQNKHRSA-N RPG SMILES_CANONICAL CACTVS 3.385 "CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC(O)=O" RPG SMILES CACTVS 3.385 "CCCCC[CH](O)C=C[CH]1C=CC(=O)[CH]1CCCCCCC(O)=O" RPG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O" RPG SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCC(C=CC1C=CC(=O)C1CCCCCCC(=O)O)O" # _pdbx_chem_comp_identifier.comp_id RPG _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 "7-[(1~{R},5~{S})-2-oxidanylidene-5-[(~{E},3~{S})-3-oxidanyloct-1-enyl]cyclopent-3-en-1-yl]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 RPG "Create component" 2017-08-17 RCSB RPG "Initial release" 2018-12-26 RCSB RPG "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RPG _pdbx_chem_comp_synonyms.name "PROSTAGLANDIN A1 (PGA1)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##