data_OPD # _chem_comp.id OPD _chem_comp.name "9R,13R-12-OXOPHYTODIENOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H28 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "9R,13R-OPDA" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-04-06 _chem_comp.pdbx_modified_date 2020-06-17 _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 292.413 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OPD _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1ICQ _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 OPD C8 C8 C 0 1 N N N ? ? ? -3.354 1.338 -1.479 C8 OPD 1 OPD C7 C7 C 0 1 N N N 42.643 27.119 19.107 -2.747 0.437 -0.693 C7 OPD 2 OPD C5 C5 C 0 1 N N R 40.824 27.916 20.752 -0.378 -0.188 -0.222 C5 OPD 3 OPD C1 C1 C 0 1 N N N 39.516 28.653 20.604 0.073 -0.001 -1.652 C1 OPD 4 OPD O6 O6 O 0 1 N N N 39.253 29.408 19.670 -0.663 0.093 -2.623 O6 OPD 5 OPD C2 C2 C 0 1 N N N 38.585 28.388 21.698 1.537 0.013 -1.760 C2 OPD 6 OPD C3 C3 C 0 1 N N N 39.196 27.540 22.529 1.991 -0.014 -0.507 C3 OPD 7 OPD C4 C4 C 0 1 N N S 40.583 27.146 22.105 0.937 -0.011 0.566 C4 OPD 8 OPD C11 C11 C 0 1 N N N 40.650 25.595 22.024 1.049 1.248 1.412 C11 OPD 9 OPD C12 C12 C 0 1 N N N 41.530 25.045 23.171 2.395 1.390 2.127 C12 OPD 10 OPD C13 C13 C 0 1 N N N 40.621 24.552 24.302 2.487 2.643 3.002 C13 OPD 11 OPD C14 C14 C 0 1 N N N 41.454 23.733 25.298 3.834 2.789 3.720 C14 OPD 12 OPD C15 C15 C 0 1 N N N 41.246 22.233 25.050 3.934 4.055 4.574 C15 OPD 13 OPD C16 C16 C 0 1 N N N 41.175 21.519 26.415 5.280 4.200 5.296 C16 OPD 14 OPD C17 C17 C 0 1 N N N 41.212 19.989 26.222 5.412 5.436 6.182 C17 OPD 15 OPD C18 C18 C 0 1 N N N 42.637 19.510 26.121 6.739 5.500 6.894 C18 OPD 16 OPD O20 O20 O 0 1 N N N 43.057 19.207 24.895 6.873 6.617 7.651 O20 OPD 17 OPD O19 O19 O 0 1 N N N 43.365 19.408 27.097 7.604 4.637 6.807 O19 OPD 18 OPD C6 C6 C 0 1 N N N 41.176 27.092 19.472 -1.531 0.735 0.134 C6 OPD 19 OPD C9 C9 C 0 1 N N N ? ? ? -4.576 1.042 -2.297 C9 OPD 20 OPD C10 C10 C 0 1 N N N ? ? ? -4.208 0.539 -3.684 C10 OPD 21 OPD H81 1H8 H 0 1 N N N ? ? ? -2.960 2.349 -1.536 H81 OPD 22 OPD H71 1H7 H 0 1 N N N 43.677 27.424 19.173 -3.147 -0.572 -0.629 H71 OPD 23 OPD H51 1H5 H 0 1 N N N 41.739 28.523 20.819 -0.710 -1.231 -0.128 H51 OPD 24 OPD H21 1H2 H 0 1 N N N 37.593 28.799 21.813 2.102 0.038 -2.675 H21 OPD 25 OPD H31 1H3 H 0 1 N N N 38.732 27.168 23.431 3.048 -0.015 -0.271 H31 OPD 26 OPD H41 1H4 H 0 1 N N N 41.389 27.420 22.802 1.084 -0.881 1.217 H41 OPD 27 OPD H111 1H11 H 0 0 N N N 39.635 25.182 22.114 0.911 2.118 0.759 H111 OPD 28 OPD H112 2H11 H 0 0 N N N 41.088 25.301 21.059 0.233 1.270 2.144 H112 OPD 29 OPD H121 1H12 H 0 0 N N N 42.144 24.211 22.799 3.176 1.419 1.359 H121 OPD 30 OPD H122 2H12 H 0 0 N N N 42.193 25.839 23.545 2.584 0.498 2.737 H122 OPD 31 OPD H131 1H13 H 0 0 N N N 40.174 25.415 24.818 1.706 2.609 3.770 H131 OPD 32 OPD H132 2H13 H 0 0 N N N 39.820 23.923 23.885 2.295 3.536 2.394 H132 OPD 33 OPD H141 1H14 H 0 0 N N N 42.519 23.978 25.169 3.962 1.908 4.358 H141 OPD 34 OPD H142 2H14 H 0 0 N N N 41.134 23.977 26.322 4.647 2.770 2.984 H142 OPD 35 OPD H151 1H15 H 0 0 N N N 40.309 22.073 24.496 3.808 4.939 3.938 H151 OPD 36 OPD H152 2H15 H 0 0 N N N 42.079 21.830 24.456 3.114 4.077 5.302 H152 OPD 37 OPD H161 1H16 H 0 0 N N N 42.034 21.827 27.029 6.072 4.214 4.536 H161 OPD 38 OPD H162 2H16 H 0 0 N N N 40.234 21.794 26.915 5.454 3.308 5.909 H162 OPD 39 OPD H171 1H17 H 0 0 N N N 40.727 19.504 27.082 4.616 5.448 6.936 H171 OPD 40 OPD H172 2H17 H 0 0 N N N 40.680 19.732 25.294 5.283 6.358 5.605 H172 OPD 41 OPD H201 1H20 H 0 0 N N N 43.962 18.920 24.932 7.723 6.692 8.135 H201 OPD 42 OPD H61 1H6 H 0 1 N N N 40.609 27.514 18.630 -1.213 1.777 0.005 H61 OPD 43 OPD H62 2H6 H 0 1 N N N 40.918 26.044 19.684 -1.787 0.609 1.192 H62 OPD 44 OPD H91 1H9 H 0 1 N N N ? ? ? -5.212 0.299 -1.802 H91 OPD 45 OPD H92 2H9 H 0 1 N N N ? ? ? -5.169 1.959 -2.388 H92 OPD 46 OPD H101 1H10 H 0 0 N N N ? ? ? -3.632 -0.391 -3.627 H101 OPD 47 OPD H102 2H10 H 0 0 N N N ? ? ? -5.113 0.342 -4.268 H102 OPD 48 OPD H103 3H10 H 0 0 N N N ? ? ? -3.609 1.277 -4.228 H103 OPD 49 # # 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 OPD C8 C7 DOUB N N 1 OPD C8 C9 SING N N 2 OPD C8 H81 SING N N 3 OPD C7 C6 SING N N 4 OPD C7 H71 SING N N 5 OPD C5 C1 SING N N 6 OPD C5 C4 SING N N 7 OPD C5 C6 SING N N 8 OPD C5 H51 SING N N 9 OPD C1 O6 DOUB N N 10 OPD C1 C2 SING N N 11 OPD C2 C3 DOUB N N 12 OPD C2 H21 SING N N 13 OPD C3 C4 SING N N 14 OPD C3 H31 SING N N 15 OPD C4 C11 SING N N 16 OPD C4 H41 SING N N 17 OPD C11 C12 SING N N 18 OPD C11 H111 SING N N 19 OPD C11 H112 SING N N 20 OPD C12 C13 SING N N 21 OPD C12 H121 SING N N 22 OPD C12 H122 SING N N 23 OPD C13 C14 SING N N 24 OPD C13 H131 SING N N 25 OPD C13 H132 SING N N 26 OPD C14 C15 SING N N 27 OPD C14 H141 SING N N 28 OPD C14 H142 SING N N 29 OPD C15 C16 SING N N 30 OPD C15 H151 SING N N 31 OPD C15 H152 SING N N 32 OPD C16 C17 SING N N 33 OPD C16 H161 SING N N 34 OPD C16 H162 SING N N 35 OPD C17 C18 SING N N 36 OPD C17 H171 SING N N 37 OPD C17 H172 SING N N 38 OPD C18 O20 SING N N 39 OPD C18 O19 DOUB N N 40 OPD O20 H201 SING N N 41 OPD C6 H61 SING N N 42 OPD C6 H62 SING N N 43 OPD C9 C10 SING N N 44 OPD C9 H91 SING N N 45 OPD C9 H92 SING N N 46 OPD C10 H101 SING N N 47 OPD C10 H102 SING N N 48 OPD C10 H103 SING N N 49 # # 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 OPD SMILES ACDLabs 10.04 "O=C1C=CC(CCCCCCCC(=O)O)C1C/C=C/CC" OPD SMILES_CANONICAL CACTVS 3.341 "CCC=CC[C@@H]1[C@H](CCCCCCCC(O)=O)C=CC1=O" OPD SMILES CACTVS 3.341 "CCC=CC[CH]1[CH](CCCCCCCC(O)=O)C=CC1=O" OPD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCC=CC[C@@H]1[C@@H](C=CC1=O)CCCCCCCC(=O)O" OPD SMILES "OpenEye OEToolkits" 1.5.0 "CCC=CCC1C(C=CC1=O)CCCCCCCC(=O)O" OPD InChI InChI 1.03 "InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/t15-,16-/m1/s1" OPD InChIKey InChI 1.03 PMTMAFAPLCGXGK-HZPDHXFCSA-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 OPD "SYSTEMATIC NAME" ACDLabs 10.04 "8-[(1R,5R)-4-oxo-5-pent-2-en-1-ylcyclopent-2-en-1-yl]octanoic acid" OPD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "8-[(1R,5R)-4-oxo-5-pent-2-enyl-1-cyclopent-2-enyl]octanoic 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 OPD "Create component" 2001-04-06 RCSB OPD "Modify descriptor" 2011-06-04 RCSB OPD "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id OPD _pdbx_chem_comp_synonyms.name "9R,13R-OPDA" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##