data_OCR # _chem_comp.id OCR _chem_comp.name "(5E,8E,11Z,13E)-15-oxoicosa-5,8,11,13-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 "15-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 OCR _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 2ZK4 _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 OCR C1 C1 C 0 1 N N N 41.968 37.223 44.660 11.460 1.176 -0.624 C1 OCR 1 OCR C2 C2 C 0 1 N N N 40.895 36.953 43.609 9.969 1.341 -0.927 C2 OCR 2 OCR C3 C3 C 0 1 N N N 39.639 37.739 43.936 9.154 0.474 0.035 C3 OCR 3 OCR C4 C4 C 0 1 N N N 38.833 38.051 42.669 7.664 0.639 -0.268 C4 OCR 4 OCR C5 C5 C 0 1 N N N 37.525 38.766 43.044 6.849 -0.228 0.694 C5 OCR 5 OCR C6 C6 C 0 1 N N N 36.369 38.483 42.044 5.381 -0.066 0.395 C6 OCR 6 OCR O7 O7 O 0 1 N N N 35.671 37.456 42.136 5.021 0.672 -0.500 O7 OCR 7 OCR C8 C8 C 0 1 N N N 36.083 39.492 40.924 4.426 -0.770 1.154 C8 OCR 8 OCR C9 C9 C 0 1 N N N 36.755 39.070 39.600 3.103 -0.623 0.885 C9 OCR 9 OCR C11 C11 C 0 1 N N N 36.620 40.204 38.518 2.113 -1.353 1.673 C11 OCR 10 OCR C12 C12 C 0 1 N N N 35.992 40.141 37.228 0.810 -1.138 1.472 C12 OCR 11 OCR C13 C13 C 0 1 N N N 35.317 39.050 36.595 0.358 -0.249 0.342 C13 OCR 12 OCR C14 C14 C 0 1 N N N 35.985 37.806 36.671 -0.632 -0.992 -0.517 C14 OCR 13 OCR C15 C15 C 0 1 N N N 35.343 36.757 37.340 -1.814 -0.478 -0.749 C15 OCR 14 OCR C16 C16 C 0 1 N N N 35.924 35.501 37.460 -2.803 -1.221 -1.609 C16 OCR 15 OCR C17 C17 C 0 1 N N N 35.133 34.531 36.836 -4.092 -1.403 -0.850 C17 OCR 16 OCR C18 C18 C 0 1 N N N 34.253 33.742 37.578 -5.221 -0.988 -1.367 C18 OCR 17 OCR C19 C19 C 0 1 N N N 33.474 32.789 36.930 -6.510 -1.170 -0.607 C19 OCR 18 OCR C20 C20 C 0 1 N N N 32.813 31.805 37.915 -7.208 0.183 -0.456 C20 OCR 19 OCR C21 C21 C 0 1 N N N 32.265 30.596 37.142 -8.517 -0.002 0.316 C21 OCR 20 OCR C22 C22 C 0 1 N N N 32.170 29.334 38.024 -9.205 1.331 0.465 C22 OCR 21 OCR O23 O23 O 0 1 N N N 32.755 28.286 37.600 -10.378 1.412 1.112 O23 OCR 22 OCR O24 O24 O 0 1 N N N 31.510 29.424 39.093 -8.700 2.326 0.001 O24 OCR 23 OCR H1 H1 H 0 1 N N N 42.952 37.288 44.172 11.658 1.486 0.402 H1 OCR 24 OCR H1A H1A H 0 1 N N N 41.749 38.172 45.172 11.743 0.131 -0.748 H1A OCR 25 OCR H1B H1B H 0 1 N N N 41.976 36.404 45.394 12.040 1.794 -1.309 H1B OCR 26 OCR H2 H2 H 0 1 N N N 41.269 37.260 42.621 9.686 2.386 -0.802 H2 OCR 27 OCR H2A H2A H 0 1 N N N 40.658 35.879 43.602 9.771 1.031 -1.953 H2A OCR 28 OCR H3 H3 H 0 1 N N N 39.014 37.144 44.618 9.437 -0.572 -0.090 H3 OCR 29 OCR H3A H3A H 0 1 N N N 39.934 38.689 44.404 9.353 0.784 1.061 H3A OCR 30 OCR H4 H4 H 0 1 N N N 39.427 38.701 42.010 7.381 1.684 -0.143 H4 OCR 31 OCR H4A H4A H 0 1 N N N 38.596 37.111 42.150 7.465 0.328 -1.294 H4A OCR 32 OCR H5 H5 H 0 1 N N N 37.214 38.417 44.040 7.131 -1.274 0.569 H5 OCR 33 OCR H5A H5A H 0 1 N N N 37.722 39.848 43.024 7.047 0.082 1.720 H5A OCR 34 OCR H8 H8 H 0 1 N N N 35.487 40.384 41.046 4.746 -1.425 1.950 H8 OCR 35 OCR H9 H9 H 0 1 N N N 37.251 38.124 39.438 2.784 0.033 0.089 H9 OCR 36 OCR H11 H11 H 0 1 N N N 37.058 41.156 38.780 2.434 -2.067 2.417 H11 OCR 37 OCR H12 H12 H 0 1 N N N 36.036 41.052 36.650 0.080 -1.602 2.119 H12 OCR 38 OCR H13 H13 H 0 1 N N N 34.339 38.934 37.085 -0.115 0.645 0.750 H13 OCR 39 OCR H13A H13A H 0 0 N N N 35.254 39.303 35.526 1.219 0.038 -0.261 H13A OCR 40 OCR H14 H14 H 0 1 N N N 36.960 37.669 36.227 -0.366 -1.949 -0.942 H14 OCR 41 OCR H15 H15 H 0 1 N N N 34.369 36.929 37.775 -2.079 0.479 -0.325 H15 OCR 42 OCR H16 H16 H 0 1 N N N 36.916 35.517 36.985 -2.995 -0.651 -2.518 H16 OCR 43 OCR H16A H16A H 0 0 N N N 36.015 35.252 38.528 -2.395 -2.197 -1.872 H16A OCR 44 OCR H17 H17 H 0 1 N N N 35.204 34.391 35.767 -4.084 -1.876 0.121 H17 OCR 45 OCR H18 H18 H 0 1 N N N 34.177 33.870 38.648 -5.229 -0.515 -2.338 H18 OCR 46 OCR H19 H19 H 0 1 N N N 32.682 33.307 36.369 -7.160 -1.855 -1.152 H19 OCR 47 OCR H19A H19A H 0 0 N N N 34.132 32.210 36.265 -6.295 -1.580 0.380 H19A OCR 48 OCR H20 H20 H 0 1 N N N 33.559 31.464 38.648 -6.559 0.868 0.089 H20 OCR 49 OCR H20A H20A H 0 0 N N N 31.988 32.310 38.439 -7.423 0.593 -1.442 H20A OCR 50 OCR H21 H21 H 0 1 N N N 31.258 30.843 36.774 -9.166 -0.687 -0.229 H21 OCR 51 OCR H21A H21A H 0 0 N N N 32.958 30.380 36.315 -8.302 -0.412 1.303 H21A OCR 52 OCR HO23 HO23 H 0 0 N N N 32.618 27.575 38.216 -10.781 2.289 1.182 HO23 OCR 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 OCR C1 C2 SING N N 1 OCR C2 C3 SING N N 2 OCR C3 C4 SING N N 3 OCR C4 C5 SING N N 4 OCR C5 C6 SING N N 5 OCR C6 O7 DOUB N N 6 OCR C6 C8 SING N N 7 OCR C8 C9 DOUB N N 8 OCR C9 C11 SING N N 9 OCR C11 C12 DOUB N N 10 OCR C12 C13 SING N N 11 OCR C13 C14 SING N N 12 OCR C14 C15 DOUB N N 13 OCR C15 C16 SING N N 14 OCR C16 C17 SING N N 15 OCR C17 C18 DOUB N N 16 OCR C18 C19 SING N N 17 OCR C19 C20 SING N N 18 OCR C20 C21 SING N E 19 OCR C21 C22 SING N N 20 OCR C22 O23 SING N N 21 OCR C22 O24 DOUB N N 22 OCR C1 H1 SING N Z 23 OCR C1 H1A SING N N 24 OCR C1 H1B SING N N 25 OCR C2 H2 SING N N 26 OCR C2 H2A SING N N 27 OCR C3 H3 SING N N 28 OCR C3 H3A SING N N 29 OCR C4 H4 SING N E 30 OCR C4 H4A SING N N 31 OCR C5 H5 SING N N 32 OCR C5 H5A SING N N 33 OCR C8 H8 SING N N 34 OCR C9 H9 SING N N 35 OCR C11 H11 SING N N 36 OCR C12 H12 SING N E 37 OCR C13 H13 SING N N 38 OCR C13 H13A SING N N 39 OCR C14 H14 SING N N 40 OCR C15 H15 SING N N 41 OCR C16 H16 SING N N 42 OCR C16 H16A SING N N 43 OCR C17 H17 SING N N 44 OCR C18 H18 SING N N 45 OCR C19 H19 SING N N 46 OCR C19 H19A SING N N 47 OCR C20 H20 SING N N 48 OCR C20 H20A SING N N 49 OCR C21 H21 SING N N 50 OCR C21 H21A SING N N 51 OCR O23 HO23 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 OCR SMILES ACDLabs 10.04 "O=C(\C=C\C=C/C/C=C/C/C=C/CCCC(=O)O)CCCCC" OCR SMILES_CANONICAL CACTVS 3.341 "CCCCCC(=O)\C=C\C=C/C/C=C/C/C=C/CCCC(O)=O" OCR SMILES CACTVS 3.341 "CCCCCC(=O)C=CC=CCC=CCC=CCCCC(O)=O" OCR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCC(=O)\C=C\C=C/C\C=C\C\C=C\CCCC(=O)O" OCR SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCC(=O)C=CC=CCC=CCC=CCCCC(=O)O" OCR InChI InChI 1.03 "InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4+,10-8+,11-9-,17-14+" OCR InChIKey InChI 1.03 YGJTUEISKATQSM-KIFLIQHDSA-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 OCR "SYSTEMATIC NAME" ACDLabs 10.04 "(5E,8E,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoic acid" OCR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5E,8E,11Z,13E)-15-oxoicosa-5,8,11,13-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 OCR "Create component" 2008-03-17 PDBJ OCR "Modify descriptor" 2011-06-04 RCSB OCR "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id OCR _pdbx_chem_comp_synonyms.name "15-oxo-eicosatetraenoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##