data_OCX # _chem_comp.id OCX _chem_comp.name "(5E,11E,14E)-8-oxoicosa-5,9,11,14-tetraenoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H30 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "8-oxo-eicosatetraenoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-17 _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 318.450 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OCX _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 2ZK3 _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 OCX C1 C1 C 0 1 N N N 32.441 28.879 38.661 9.653 4.199 0.246 C1 OCX 1 OCX C2 C2 C 0 1 N N N 31.576 29.979 38.040 8.831 3.046 0.825 C2 OCX 2 OCX C3 C3 C 0 1 N N N 32.044 31.364 38.476 8.393 2.114 -0.306 C3 OCX 3 OCX C4 C4 C 0 1 N N N 32.844 32.068 37.380 7.571 0.961 0.273 C4 OCX 4 OCX C5 C5 C 0 1 N N N 32.718 33.596 37.484 7.133 0.028 -0.859 C5 OCX 5 OCX C6 C6 C 0 1 N N N 33.791 34.252 36.856 6.323 -1.108 -0.288 C6 OCX 6 OCX C7 C7 C 0 1 N N N 34.526 35.213 37.573 5.121 -1.350 -0.748 C7 OCX 7 OCX C8 C8 C 0 1 N N N 35.599 35.898 36.978 4.311 -2.486 -0.178 C8 OCX 8 OCX C9 C9 C 0 1 N N N 35.629 37.235 37.399 2.981 -1.964 0.300 C9 OCX 9 OCX C10 C10 C 0 1 N N N 36.783 37.771 37.991 1.848 -2.510 -0.152 C10 OCX 10 OCX C11 C11 C 0 1 N N N 36.845 39.256 38.472 0.558 -2.003 0.312 C11 OCX 11 OCX C13 C13 C 0 1 N N N 37.500 40.136 37.369 -0.593 -2.557 -0.148 C13 OCX 12 OCX C14 C14 C 0 1 N N N 36.525 40.842 36.376 -1.836 -2.070 0.299 C14 OCX 13 OCX O15 O15 O 0 1 N N N 35.328 40.487 36.373 -1.878 -1.154 1.095 O15 OCX 14 OCX C16 C16 C 0 1 N N N 36.989 41.956 35.423 -3.114 -2.684 -0.212 C16 OCX 15 OCX C17 C17 C 0 1 N N N 37.968 41.518 34.519 -4.293 -1.987 0.417 C17 OCX 16 OCX C18 C18 C 0 1 N N N 37.682 41.439 33.160 -5.223 -1.462 -0.342 C18 OCX 17 OCX C19 C19 C 0 1 N N N 38.635 41.016 32.252 -6.402 -0.764 0.287 C19 OCX 18 OCX C20 C20 C 0 1 N N N 39.604 42.142 31.912 -6.513 0.655 -0.274 C20 OCX 19 OCX C21 C21 C 0 1 N N N 40.497 41.781 30.706 -7.710 1.363 0.363 C21 OCX 20 OCX C22 C22 C 0 1 N N N 41.710 40.873 31.084 -7.819 2.761 -0.189 C22 OCX 21 OCX O23 O23 O 0 1 N N N 42.010 40.700 32.471 -8.802 3.573 0.229 O23 OCX 22 OCX O24 O24 O 0 1 N N N 42.340 40.362 30.125 -7.021 3.151 -1.009 O24 OCX 23 OCX H1 H1 H 0 1 N N N 32.648 28.105 37.907 10.533 3.801 -0.258 H1 OCX 24 OCX H1A H1A H 0 1 N N N 33.389 29.313 39.012 9.046 4.755 -0.468 H1A OCX 25 OCX H1B H1B H 0 1 N N N 31.907 28.429 39.511 9.965 4.864 1.052 H1B OCX 26 OCX H2 H2 H 0 1 N N N 31.644 29.909 36.944 9.438 2.490 1.540 H2 OCX 27 OCX H2A H2A H 0 1 N N N 30.539 29.839 38.378 7.950 3.445 1.329 H2A OCX 28 OCX H3 H3 H 0 1 N N N 31.161 31.975 38.715 7.786 2.670 -1.021 H3 OCX 29 OCX H3A H3A H 0 1 N N N 32.698 31.244 39.352 9.274 1.715 -0.810 H3A OCX 30 OCX H4 H4 H 0 1 N N N 33.904 31.792 37.482 8.178 0.405 0.987 H4 OCX 31 OCX H4A H4A H 0 1 N N N 32.446 31.753 36.404 6.690 1.359 0.776 H4A OCX 32 OCX H5 H5 H 0 1 N N N 31.781 33.907 36.998 6.526 0.584 -1.573 H5 OCX 33 OCX H5A H5A H 0 1 N N N 32.725 33.869 38.549 8.014 -0.370 -1.362 H5A OCX 34 OCX H6 H6 H 0 1 N N N 34.048 34.020 35.833 6.734 -1.722 0.499 H6 OCX 35 OCX H7 H7 H 0 1 N N N 34.261 35.428 38.598 4.710 -0.736 -1.536 H7 OCX 36 OCX H8 H8 H 0 1 N N N 36.541 35.409 37.267 4.150 -3.240 -0.948 H8 OCX 37 OCX H8A H8A H 0 1 N N N 35.472 35.874 35.886 4.849 -2.931 0.659 H8A OCX 38 OCX H9 H9 H 0 1 N N N 34.757 37.858 37.267 2.943 -1.150 1.008 H9 OCX 39 OCX H10 H10 H 0 1 N N N 37.651 37.141 38.117 1.886 -3.324 -0.860 H10 OCX 40 OCX H11 H11 H 0 1 N N N 36.488 39.617 39.425 0.520 -1.189 1.020 H11 OCX 41 OCX H13 H13 H 0 1 N N N 38.571 40.252 37.295 -0.555 -3.372 -0.856 H13 OCX 42 OCX H16 H16 H 0 1 N N N 36.119 42.309 34.850 -3.162 -2.576 -1.295 H16 OCX 43 OCX H16A H16A H 0 0 N N N 37.431 42.757 36.034 -3.137 -3.743 0.049 H16A OCX 44 OCX H17 H17 H 0 1 N N N 38.948 41.241 34.880 -4.370 -1.919 1.492 H17 OCX 45 OCX H18 H18 H 0 1 N N N 36.698 41.713 32.808 -5.146 -1.530 -1.417 H18 OCX 46 OCX H19 H19 H 0 1 N N N 39.199 40.179 32.690 -7.314 -1.317 0.060 H19 OCX 47 OCX H19A H19A H 0 0 N N N 38.125 40.701 31.329 -6.264 -0.718 1.367 H19A OCX 48 OCX H20 H20 H 0 1 N N N 39.025 43.044 31.666 -5.601 1.207 -0.048 H20 OCX 49 OCX H20A H20A H 0 0 N N N 40.254 42.312 32.783 -6.651 0.609 -1.355 H20A OCX 50 OCX H21 H21 H 0 1 N N N 39.881 41.243 29.971 -8.622 0.811 0.137 H21 OCX 51 OCX H21A H21A H 0 0 N N N 40.904 42.722 30.307 -7.571 1.409 1.444 H21A OCX 52 OCX H30 H30 H 0 1 N N N 42.767 40.133 32.563 -8.831 4.461 -0.154 H30 OCX 53 # # 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 OCX C1 C2 SING N N 1 OCX C1 H1 SING N N 2 OCX C1 H1A SING N N 3 OCX C1 H1B SING N N 4 OCX C2 C3 SING N N 5 OCX C2 H2 SING N N 6 OCX C2 H2A SING N N 7 OCX C3 C4 SING N N 8 OCX C3 H3 SING N N 9 OCX C3 H3A SING N N 10 OCX C4 C5 SING N N 11 OCX C4 H4 SING N N 12 OCX C4 H4A SING N N 13 OCX C5 C6 SING N N 14 OCX C5 H5 SING N N 15 OCX C5 H5A SING N N 16 OCX C6 C7 DOUB N E 17 OCX C6 H6 SING N N 18 OCX C7 C8 SING N N 19 OCX C7 H7 SING N N 20 OCX C8 C9 SING N N 21 OCX C8 H8 SING N N 22 OCX C8 H8A SING N N 23 OCX C9 C10 DOUB N E 24 OCX C9 H9 SING N N 25 OCX C10 C11 SING N N 26 OCX C10 H10 SING N N 27 OCX C11 C13 DOUB N E 28 OCX C11 H11 SING N N 29 OCX C13 C14 SING N N 30 OCX C13 H13 SING N N 31 OCX C14 O15 DOUB N N 32 OCX C14 C16 SING N N 33 OCX C16 C17 SING N N 34 OCX C16 H16 SING N N 35 OCX C16 H16A SING N N 36 OCX C17 C18 DOUB N E 37 OCX C17 H17 SING N N 38 OCX C18 C19 SING N N 39 OCX C18 H18 SING N N 40 OCX C19 C20 SING N N 41 OCX C19 H19 SING N N 42 OCX C19 H19A SING N N 43 OCX C20 C21 SING N N 44 OCX C20 H20 SING N N 45 OCX C20 H20A SING N N 46 OCX C21 C22 SING N N 47 OCX C21 H21 SING N N 48 OCX C21 H21A SING N N 49 OCX C22 O23 SING N N 50 OCX C22 O24 DOUB N N 51 OCX O23 H30 SING N N 52 # # 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 OCX SMILES ACDLabs 10.04 "O=C(\C=C\C=C\C/C=C/CCCCC)C/C=C/CCCC(=O)O" OCX SMILES_CANONICAL CACTVS 3.341 "CCCCC\C=C\C\C=C\C=C\C(=O)C\C=C\CCCC(O)=O" OCX SMILES CACTVS 3.341 "CCCCCC=CCC=CC=CC(=O)CC=CCCCC(O)=O" OCX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCC\C=C\C\C=C\C=CC(=O)C\C=C\CCCC(=O)O" OCX SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCC=CCC=CC=CC(=O)CC=CCCCC(=O)O" OCX InChI InChI 1.03 "InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6+,10-9+,14-11+,16-13?" OCX InChIKey InChI 1.03 ULAXHDZCBOQYGV-IXYQYOLGSA-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 OCX "SYSTEMATIC NAME" ACDLabs 10.04 "(5E,9E,11E,14E)-8-oxoicosa-5,9,11,14-tetraenoic acid" OCX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5E,11E,14E)-8-oxoicosa-5,9,11,14-tetraenoic 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 OCX "Create component" 2008-03-17 PDBJ OCX "Modify descriptor" 2011-06-04 RCSB OCX "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id OCX _pdbx_chem_comp_synonyms.name "8-oxo-eicosatetraenoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##