data_KZH # _chem_comp.id KZH _chem_comp.name "(13-oxo-9(Z),11(E),15(Z)-octadecatrienoic 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 ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-01 _chem_comp.pdbx_modified_date 2016-09-23 _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 KZH _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 5A3J _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 KZH O3 O3 O 0 1 N N N -28.979 -28.652 -30.966 5.394 0.936 1.420 O3 KZH 1 KZH C13 C13 C 0 1 N N N -29.667 -28.652 -31.986 5.328 0.610 0.252 C13 KZH 2 KZH C14 C14 C 0 1 N N N -31.074 -28.123 -31.950 6.556 0.105 -0.461 C14 KZH 3 KZH C15 C15 C 0 1 N N N -31.829 -28.539 -30.713 7.724 0.102 0.491 C15 KZH 4 KZH C16 C16 C 0 1 N N N -32.897 -29.380 -30.742 8.437 -0.985 0.649 C16 KZH 5 KZH C17 C17 C 0 1 N N N -34.279 -28.818 -30.945 8.200 -2.178 -0.241 C17 KZH 6 KZH C18 C18 C 0 1 N N N -35.180 -29.602 -31.840 9.520 -2.605 -0.885 C18 KZH 7 KZH C12 C12 C 0 1 N N N -29.165 -29.271 -33.310 4.102 0.698 -0.435 C12 KZH 8 KZH C11 C11 C 0 1 N N N -28.593 -30.496 -33.427 2.994 1.148 0.209 C11 KZH 9 KZH C10 C10 C 0 1 N N N -27.295 -30.602 -34.179 1.722 1.240 -0.503 C10 KZH 10 KZH C9 C9 C 0 1 N N N -27.102 -31.537 -35.106 0.632 1.682 0.130 C9 KZH 11 KZH C8 C8 C 0 1 N N N -27.006 -31.212 -36.584 -0.680 1.777 -0.605 C8 KZH 12 KZH C7 C7 C 0 1 N N N -25.754 -31.687 -37.288 -1.749 0.989 0.156 C7 KZH 13 KZH C6 C6 C 0 1 N N N -25.973 -32.698 -38.402 -3.081 1.086 -0.590 C6 KZH 14 KZH C5 C5 C 0 1 N N N -25.177 -32.357 -39.643 -4.149 0.298 0.171 C5 KZH 15 KZH C4 C4 C 0 1 N N N -25.128 -33.504 -40.608 -5.482 0.394 -0.575 C4 KZH 16 KZH C3 C3 C 0 1 N N N -24.620 -33.071 -41.961 -6.550 -0.393 0.186 C3 KZH 17 KZH C2 C2 C 0 1 N N N -23.266 -33.610 -42.346 -7.883 -0.297 -0.560 C2 KZH 18 KZH C1 C1 C 0 1 N N N -22.938 -33.362 -43.803 -8.935 -1.073 0.190 C1 KZH 19 KZH O1 O1 O 0 1 N N N -23.829 -33.228 -44.698 -10.191 -1.129 -0.282 O1 KZH 20 KZH O2 O2 O 0 1 N N N -21.733 -33.314 -44.118 -8.649 -1.644 1.215 O2 KZH 21 KZH H141 H141 H 0 0 N N N -31.036 -27.024 -31.985 6.376 -0.909 -0.820 H141 KZH 22 KZH H142 H142 H 0 0 N N N -31.612 -28.499 -32.832 6.778 0.755 -1.307 H142 KZH 23 KZH H12 H12 H 0 1 N N N -29.278 -28.685 -34.210 4.042 0.408 -1.473 H12 KZH 24 KZH H15 H15 H 0 1 N N N -31.506 -28.150 -29.758 7.972 0.996 1.043 H15 KZH 25 KZH H16 H16 H 0 1 N N N -32.755 -30.444 -30.620 9.195 -1.027 1.417 H16 KZH 26 KZH H171 H171 H 0 0 N N N -34.762 -28.748 -29.959 7.803 -3.002 0.354 H171 KZH 27 KZH H172 H172 H 0 0 N N N -34.173 -27.810 -31.374 7.484 -1.915 -1.019 H172 KZH 28 KZH H181 H181 H 0 0 N N N -36.155 -29.098 -31.912 9.349 -3.467 -1.529 H181 KZH 29 KZH H182 H182 H 0 0 N N N -34.730 -29.674 -32.841 9.917 -1.781 -1.479 H182 KZH 30 KZH H183 H183 H 0 0 N N N -35.319 -30.612 -31.427 10.236 -2.869 -0.107 H183 KZH 31 KZH H11 H11 H 0 1 N N N -29.056 -31.369 -32.993 3.054 1.438 1.248 H11 KZH 32 KZH H10 H10 H 0 1 N N N -26.501 -29.903 -33.962 1.662 0.950 -1.542 H10 KZH 33 KZH H9 H9 H 0 1 N N N -27.010 -32.567 -34.794 0.692 1.972 1.169 H9 KZH 34 KZH H81C H81C H 0 0 N N N -27.870 -31.672 -37.086 -0.982 2.822 -0.677 H81C KZH 35 KZH H82C H82C H 0 0 N N N -27.059 -30.119 -36.692 -0.567 1.361 -1.606 H82C KZH 36 KZH H71C H71C H 0 0 N N N -25.255 -30.808 -37.722 -1.447 -0.056 0.228 H71C KZH 37 KZH H72C H72C H 0 0 N N N -25.097 -32.148 -36.536 -1.862 1.405 1.158 H72C KZH 38 KZH H61C H61C H 0 0 N N N -25.665 -33.692 -38.045 -3.382 2.131 -0.662 H61C KZH 39 KZH H62C H62C H 0 0 N N N -27.042 -32.716 -38.660 -2.968 0.670 -1.591 H62C KZH 40 KZH H51C H51C H 0 0 N N N -25.645 -31.494 -40.140 -3.848 -0.747 0.243 H51C KZH 41 KZH H52C H52C H 0 0 N N N -24.150 -32.097 -39.347 -4.263 0.714 1.172 H52C KZH 42 KZH H41C H41C H 0 0 N N N -24.459 -34.279 -40.207 -5.783 1.439 -0.647 H41C KZH 43 KZH H42C H42C H 0 0 N N N -26.141 -33.917 -40.723 -5.369 -0.021 -1.576 H42C KZH 44 KZH H31C H31C H 0 0 N N N -25.345 -33.403 -42.718 -6.249 -1.438 0.258 H31C KZH 45 KZH H32C H32C H 0 0 N N N -24.562 -31.973 -41.966 -6.664 0.022 1.187 H32C KZH 46 KZH H21C H21C H 0 0 N N N -22.502 -33.121 -41.724 -8.184 0.748 -0.632 H21C KZH 47 KZH H22C H22C H 0 0 N N N -23.252 -34.694 -42.160 -7.769 -0.713 -1.561 H22C KZH 48 KZH H1 H1 H 0 1 N N N -23.413 -33.101 -45.543 -10.831 -1.639 0.233 H1 KZH 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 KZH O3 C13 DOUB N N 1 KZH C13 C14 SING N N 2 KZH C13 C12 SING N N 3 KZH C14 C15 SING N N 4 KZH C15 C16 DOUB N Z 5 KZH C16 C17 SING N N 6 KZH C17 C18 SING N N 7 KZH C12 C11 DOUB N E 8 KZH C11 C10 SING N N 9 KZH C10 C9 DOUB N E 10 KZH C9 C8 SING N N 11 KZH C8 C7 SING N N 12 KZH C7 C6 SING N N 13 KZH C6 C5 SING N N 14 KZH C5 C4 SING N N 15 KZH C4 C3 SING N N 16 KZH C3 C2 SING N N 17 KZH C2 C1 SING N N 18 KZH C1 O1 SING N N 19 KZH C1 O2 DOUB N N 20 KZH C14 H141 SING N N 21 KZH C14 H142 SING N N 22 KZH C12 H12 SING N N 23 KZH C15 H15 SING N N 24 KZH C16 H16 SING N N 25 KZH C17 H171 SING N N 26 KZH C17 H172 SING N N 27 KZH C18 H181 SING N N 28 KZH C18 H182 SING N N 29 KZH C18 H183 SING N N 30 KZH C11 H11 SING N N 31 KZH C10 H10 SING N N 32 KZH C9 H9 SING N N 33 KZH C8 H81C SING N N 34 KZH C8 H82C SING N N 35 KZH C7 H71C SING N N 36 KZH C7 H72C SING N N 37 KZH C6 H61C SING N N 38 KZH C6 H62C SING N N 39 KZH C5 H51C SING N N 40 KZH C5 H52C SING N N 41 KZH C4 H41C SING N N 42 KZH C4 H42C SING N N 43 KZH C3 H31C SING N N 44 KZH C3 H32C SING N N 45 KZH C2 H21C SING N N 46 KZH C2 H22C SING N N 47 KZH O1 H1 SING N N 48 # 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 KZH InChI InChI 1.03 "InChI=1S/C18H28O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7?,11-3?,15-12+" KZH InChIKey InChI 1.03 BNMYUQILBYIYOG-GLVBUJDASA-N KZH SMILES_CANONICAL CACTVS 3.385 "CC\C=C/CC(=O)\C=C\C=C\CCCCCCCC(O)=O" KZH SMILES CACTVS 3.385 "CCC=CCC(=O)C=CC=CCCCCCCCC(O)=O" KZH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC=CCC(=O)C=CC=CCCCCCCCC(=O)O" KZH SMILES "OpenEye OEToolkits" 1.7.6 "CCC=CCC(=O)C=CC=CCCCCCCCC(=O)O" # 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 KZH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "13-oxidanylideneoctadeca-9,11,15-trienoic 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 KZH "Create component" 2015-06-01 EBI KZH "Initial release" 2016-09-28 RCSB #