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 ? ##