data_ODD # _chem_comp.id ODD _chem_comp.name "(10E,12Z)-OCTADECA-10,12-DIENOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H32 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "10-TRANS-12-CIS-OCTADECADIENOIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-10-24 _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 280.445 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ODD _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 2BAB _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 ODD O2 O2 O 0 1 N N N 14.232 -21.558 41.962 -8.328 1.916 0.393 O2 ODD 1 ODD C1 C1 C 0 1 N N N 14.144 -21.867 40.750 -8.547 0.904 -0.231 C1 ODD 2 ODD O1 O1 O 0 1 N N N 14.079 -20.977 39.883 -9.790 0.637 -0.662 O1 ODD 3 ODD C2 C2 C 0 1 N N N 14.113 -23.326 40.333 -7.425 -0.058 -0.524 C2 ODD 4 ODD C3 C3 C 0 1 N N N 13.729 -23.489 38.857 -6.123 0.479 0.074 C3 ODD 5 ODD C4 C4 C 0 1 N N N 13.722 -24.947 38.381 -4.984 -0.498 -0.223 C4 ODD 6 ODD C5 C5 C 0 1 N N N 14.030 -25.109 36.881 -3.682 0.039 0.375 C5 ODD 7 ODD C6 C6 C 0 1 N N N 12.777 -24.941 36.049 -2.543 -0.938 0.077 C6 ODD 8 ODD C7 C7 C 0 1 N N N 12.889 -24.959 34.527 -1.241 -0.400 0.675 C7 ODD 9 ODD C8 C8 C 0 1 N N N 11.706 -24.134 33.973 -0.102 -1.377 0.378 C8 ODD 10 ODD C9 C9 C 0 1 N N N 11.412 -24.377 32.504 1.200 -0.840 0.976 C9 ODD 11 ODD C10 C10 C 0 1 N N N 10.372 -23.467 31.847 2.322 -1.802 0.683 C10 ODD 12 ODD C11 C11 C 0 1 N N N 9.613 -22.532 32.444 3.420 -1.375 0.068 C11 ODD 13 ODD C12 C12 C 0 1 N N N 8.662 -21.769 31.611 4.515 -2.315 -0.218 C12 ODD 14 ODD C13 C13 C 0 1 N N N 7.823 -20.809 32.051 5.655 -1.869 -0.736 C13 ODD 15 ODD C14 C14 C 0 1 N N N 7.757 -20.360 33.496 5.879 -0.387 -0.900 C14 ODD 16 ODD C15 C15 C 0 1 N N N 6.639 -19.348 33.683 7.190 0.008 -0.218 C15 ODD 17 ODD C16 C16 C 0 1 N N N 6.413 -18.859 35.123 7.418 1.512 -0.385 C16 ODD 18 ODD C17 C17 C 0 1 N N N 7.671 -18.386 35.856 8.729 1.908 0.297 C17 ODD 19 ODD C18 C18 C 0 1 N N N 7.800 -16.882 35.974 8.957 3.411 0.131 C18 ODD 20 ODD HO1 HO1 H 0 1 N N N 14.108 -20.124 40.301 -10.510 1.255 -0.474 HO1 ODD 21 ODD H21 1H2 H 0 1 N N N 13.356 -23.841 40.943 -7.312 -0.166 -1.603 H21 ODD 22 ODD H22 2H2 H 0 1 N N N 15.113 -23.758 40.487 -7.654 -1.028 -0.083 H22 ODD 23 ODD H31 1H3 H 0 1 N N N 14.488 -22.957 38.264 -6.237 0.587 1.153 H31 ODD 24 ODD H32 2H3 H 0 1 N N N 12.717 -23.080 38.720 -5.894 1.449 -0.366 H32 ODD 25 ODD H41 1H4 H 0 1 N N N 12.707 -25.338 38.548 -4.871 -0.606 -1.302 H41 ODD 26 ODD H42 2H4 H 0 1 N N N 14.488 -25.495 38.948 -5.213 -1.468 0.217 H42 ODD 27 ODD H51 1H5 H 0 1 N N N 14.431 -26.119 36.712 -3.796 0.148 1.454 H51 ODD 28 ODD H52 2H5 H 0 1 N N N 14.763 -24.345 36.582 -3.453 1.010 -0.066 H52 ODD 29 ODD H61 1H6 H 0 1 N N N 12.435 -23.922 36.281 -2.430 -1.046 -1.001 H61 ODD 30 ODD H62 2H6 H 0 1 N N N 12.110 -25.773 36.321 -2.772 -1.908 0.518 H62 ODD 31 ODD H71 1H7 H 0 1 N N N 12.857 -25.990 34.146 -1.355 -0.292 1.754 H71 ODD 32 ODD H72 2H7 H 0 1 N N N 13.844 -24.515 34.210 -1.012 0.570 0.235 H72 ODD 33 ODD H81 1H8 H 0 1 N N N 11.983 -23.074 34.072 0.011 -1.486 -0.701 H81 ODD 34 ODD H82 2H8 H 0 1 N N N 10.807 -24.403 34.547 -0.331 -2.348 0.818 H82 ODD 35 ODD H91 1H9 H 0 1 N N N 10.985 -25.390 32.456 1.086 -0.732 2.055 H91 ODD 36 ODD H92 2H9 H 0 1 N N N 12.356 -24.235 31.958 1.429 0.130 0.536 H92 ODD 37 ODD H10 H10 H 0 1 N N N 10.232 -23.590 30.783 2.234 -2.839 0.972 H10 ODD 38 ODD H11 H11 H 0 1 N N N 9.696 -22.344 33.504 3.508 -0.339 -0.221 H11 ODD 39 ODD H12 H12 H 0 1 N N N 8.636 -22.000 30.556 4.393 -3.367 -0.007 H12 ODD 40 ODD H13 H13 H 0 1 N N N 7.165 -20.337 31.337 6.420 -2.568 -1.040 H13 ODD 41 ODD H141 1H14 H 0 0 N N N 8.714 -19.892 33.770 5.053 0.158 -0.443 H141 ODD 42 ODD H142 2H14 H 0 0 N N N 7.566 -21.233 34.138 5.933 -0.143 -1.961 H142 ODD 43 ODD H151 1H15 H 0 0 N N N 5.712 -19.863 33.390 8.016 -0.537 -0.675 H151 ODD 44 ODD H152 2H15 H 0 0 N N N 6.886 -18.468 33.071 7.136 -0.236 0.843 H152 ODD 45 ODD H161 1H16 H 0 0 N N N 6.034 -19.724 35.687 6.592 2.057 0.072 H161 ODD 46 ODD H162 2H16 H 0 0 N N N 5.714 -18.011 35.080 7.472 1.756 -1.446 H162 ODD 47 ODD H171 1H17 H 0 0 N N N 8.531 -18.731 35.263 9.555 1.362 -0.160 H171 ODD 48 ODD H172 2H17 H 0 0 N N N 7.645 -18.803 36.874 8.676 1.663 1.358 H172 ODD 49 ODD H181 1H18 H 0 0 N N N 6.936 -16.401 35.492 9.891 3.693 0.616 H181 ODD 50 ODD H182 2H18 H 0 0 N N N 8.726 -16.554 35.480 9.011 3.656 -0.930 H182 ODD 51 ODD H183 3H18 H 0 0 N N N 7.831 -16.598 37.036 8.131 3.957 0.588 H183 ODD 52 # # 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 ODD O2 C1 DOUB N N 1 ODD C1 O1 SING N N 2 ODD C1 C2 SING N N 3 ODD O1 HO1 SING N N 4 ODD C2 C3 SING N N 5 ODD C2 H21 SING N N 6 ODD C2 H22 SING N N 7 ODD C3 C4 SING N N 8 ODD C3 H31 SING N N 9 ODD C3 H32 SING N N 10 ODD C4 C5 SING N N 11 ODD C4 H41 SING N N 12 ODD C4 H42 SING N N 13 ODD C5 C6 SING N N 14 ODD C5 H51 SING N N 15 ODD C5 H52 SING N N 16 ODD C6 C7 SING N N 17 ODD C6 H61 SING N N 18 ODD C6 H62 SING N N 19 ODD C7 C8 SING N N 20 ODD C7 H71 SING N N 21 ODD C7 H72 SING N N 22 ODD C8 C9 SING N N 23 ODD C8 H81 SING N N 24 ODD C8 H82 SING N N 25 ODD C9 C10 SING N N 26 ODD C9 H91 SING N N 27 ODD C9 H92 SING N N 28 ODD C10 C11 DOUB N E 29 ODD C10 H10 SING N N 30 ODD C11 C12 SING N N 31 ODD C11 H11 SING N N 32 ODD C12 C13 DOUB N Z 33 ODD C12 H12 SING N N 34 ODD C13 C14 SING N N 35 ODD C13 H13 SING N N 36 ODD C14 C15 SING N N 37 ODD C14 H141 SING N N 38 ODD C14 H142 SING N N 39 ODD C15 C16 SING N N 40 ODD C15 H151 SING N N 41 ODD C15 H152 SING N N 42 ODD C16 C17 SING N N 43 ODD C16 H161 SING N N 44 ODD C16 H162 SING N N 45 ODD C17 C18 SING N N 46 ODD C17 H171 SING N N 47 ODD C17 H172 SING N N 48 ODD C18 H181 SING N N 49 ODD C18 H182 SING N N 50 ODD C18 H183 SING N N 51 # # 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 ODD SMILES ACDLabs 10.04 "O=C(O)CCCCCCCC\C=C\C=C/CCCCC" ODD SMILES_CANONICAL CACTVS 3.341 "CCCCC\C=C/C=C/CCCCCCCCC(O)=O" ODD SMILES CACTVS 3.341 "CCCCCC=CC=CCCCCCCCCC(O)=O" ODD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCC\C=C/C=C/CCCCCCCCC(=O)O" ODD SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCC=CC=CCCCCCCCCC(=O)O" ODD InChI InChI 1.03 "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+" ODD InChIKey InChI 1.03 GKJZMAHZJGSBKD-NMMTYZSQSA-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 ODD "SYSTEMATIC NAME" ACDLabs 10.04 "(10E,12Z)-octadeca-10,12-dienoic acid" ODD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(10E,12Z)-octadeca-10,12-dienoic 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 ODD "Create component" 2005-10-24 RCSB ODD "Modify descriptor" 2011-06-04 RCSB ODD "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ODD _pdbx_chem_comp_synonyms.name "10-TRANS-12-CIS-OCTADECADIENOIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##