data_ASY # _chem_comp.id ASY _chem_comp.name "(12E)-10-oxooctadec-12-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H32 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-10 _chem_comp.pdbx_modified_date 2011-06-04 _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 296.445 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ASY _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 3CEE _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 ASY C9 C9 C 0 1 N N N 9.793 2.346 25.738 0.636 1.760 -0.282 C9 ASY 1 ASY C8 C8 C 0 1 N N N 11.156 2.388 25.056 -0.371 0.736 0.243 C8 ASY 2 ASY C7 C7 C 0 1 N N N 12.204 3.192 25.815 -1.775 1.107 -0.241 C7 ASY 3 ASY C6 C6 C 0 1 N N N 13.506 3.354 25.019 -2.782 0.082 0.284 C6 ASY 4 ASY C5 C5 C 0 1 N N N 14.447 4.393 25.632 -4.186 0.453 -0.199 C5 ASY 5 ASY C4 C4 C 0 1 N N N 14.020 5.811 25.281 -5.194 -0.572 0.325 C4 ASY 6 ASY C3 C3 C 0 1 N N N 15.045 6.872 25.703 -6.597 -0.201 -0.158 C3 ASY 7 ASY C2 C2 C 0 1 N N N 14.850 8.112 24.829 -7.605 -1.225 0.366 C2 ASY 8 ASY C1 C1 C 0 1 N N N 15.956 9.156 24.932 -8.987 -0.860 -0.110 C1 ASY 9 ASY O2 O2 O 0 1 N N N 15.824 10.225 24.323 -9.149 0.120 -0.798 O2 ASY 10 ASY O1 O1 O 0 1 N N N 16.997 8.970 25.570 -10.038 -1.623 0.231 O1 ASY 11 ASY C10 C10 C 0 1 N N N 9.127 1.106 25.181 2.019 1.395 0.194 C10 ASY 12 ASY O10 O10 O 0 1 N N N 9.612 0.002 25.376 2.181 0.416 0.882 O10 ASY 13 ASY C11 C11 C 0 1 N N N 7.837 1.126 24.408 3.198 2.251 -0.188 C11 ASY 14 ASY C12 C12 C 0 1 N N N 7.748 1.764 23.006 4.454 1.673 0.411 C12 ASY 15 ASY C13 C13 C 0 1 N N N 7.467 0.909 21.935 5.475 1.386 -0.358 C13 ASY 16 ASY C14 C14 C 0 1 N N N 7.235 1.389 20.475 6.731 0.808 0.241 C14 ASY 17 ASY C15 C15 C 0 1 N N N 8.045 2.521 19.858 7.077 -0.504 -0.467 C15 ASY 18 ASY C16 C16 C 0 1 N N N 7.577 2.718 18.420 8.352 -1.091 0.142 C16 ASY 19 ASY C17 C17 C 0 1 N N N 8.174 3.987 17.806 8.697 -2.403 -0.566 C17 ASY 20 ASY C18 C18 C 0 1 N N N 9.555 3.708 17.241 9.972 -2.990 0.042 C18 ASY 21 ASY H9 H9 H 0 1 N N N 9.898 2.283 26.831 0.617 1.764 -1.372 H9 ASY 22 ASY H9A H9A H 0 1 N N N 9.204 3.255 25.547 0.374 2.751 0.090 H9A ASY 23 ASY H8 H8 H 0 1 N N N 11.522 1.355 24.964 -0.109 -0.255 -0.129 H8 ASY 24 ASY H8A H8A H 0 1 N N N 11.013 2.883 24.084 -0.352 0.732 1.333 H8A ASY 25 ASY H7 H7 H 0 1 N N N 11.795 4.192 26.022 -2.037 2.097 0.131 H7 ASY 26 ASY H7A H7A H 0 1 N N N 12.441 2.648 26.741 -1.794 1.110 -1.330 H7A ASY 27 ASY H6 H6 H 0 1 N N N 14.025 2.384 25.000 -2.520 -0.909 -0.087 H6 ASY 28 ASY H6A H6A H 0 1 N N N 13.240 3.699 24.009 -2.763 0.078 1.374 H6A ASY 29 ASY H5 H5 H 0 1 N N N 14.435 4.280 26.726 -4.448 1.444 0.172 H5 ASY 30 ASY H5A H5A H 0 1 N N N 15.456 4.226 25.228 -4.205 0.457 -1.289 H5A ASY 31 ASY H4 H4 H 0 1 N N N 13.890 5.872 24.190 -4.931 -1.562 -0.046 H4 ASY 32 ASY H4A H4A H 0 1 N N N 13.088 6.019 25.826 -5.174 -0.576 1.415 H4A ASY 33 ASY H3 H3 H 0 1 N N N 14.895 7.135 26.761 -6.859 0.790 0.213 H3 ASY 34 ASY H3A H3A H 0 1 N N N 16.065 6.480 25.577 -6.616 -0.197 -1.248 H3A ASY 35 ASY H2 H2 H 0 1 N N N 14.804 7.778 23.782 -7.342 -2.216 -0.005 H2 ASY 36 ASY H2A H2A H 0 1 N N N 13.930 8.599 25.184 -7.585 -1.229 1.456 H2A ASY 37 ASY HO1 HO1 H 0 1 N N N 17.562 9.728 25.482 -10.904 -1.348 -0.098 HO1 ASY 38 ASY H11 H11 H 0 1 N N N 7.556 0.071 24.272 3.292 2.277 -1.274 H11 ASY 39 ASY H11A H11A H 0 0 N N N 7.197 1.782 25.016 3.049 3.263 0.188 H11A ASY 40 ASY H12 H12 H 0 1 N N N 7.896 2.824 22.858 4.513 1.494 1.475 H12 ASY 41 ASY H13 H13 H 0 1 N N N 7.408 -0.151 22.135 5.417 1.565 -1.421 H13 ASY 42 ASY H14 H14 H 0 1 N N N 7.430 0.510 19.843 7.552 1.515 0.117 H14 ASY 43 ASY H14A H14A H 0 0 N N N 6.223 1.818 20.523 6.573 0.617 1.303 H14A ASY 44 ASY H15 H15 H 0 1 N N N 7.890 3.447 20.431 6.256 -1.211 -0.343 H15 ASY 45 ASY H15A H15A H 0 0 N N N 9.116 2.272 19.876 7.235 -0.313 -1.528 H15A ASY 46 ASY H16 H16 H 0 1 N N N 7.894 1.851 17.822 9.172 -0.384 0.018 H16 ASY 47 ASY H16A H16A H 0 0 N N N 6.481 2.816 18.422 8.194 -1.282 1.203 H16A ASY 48 ASY H17 H17 H 0 1 N N N 7.518 4.338 16.996 7.877 -3.109 -0.443 H17 ASY 49 ASY H17A H17A H 0 0 N N N 8.259 4.755 18.589 8.856 -2.212 -1.628 H17A ASY 50 ASY H18 H18 H 0 1 N N N 9.496 3.641 16.145 9.814 -3.181 1.103 H18 ASY 51 ASY H18A H18A H 0 0 N N N 10.238 4.524 17.522 10.219 -3.925 -0.462 H18A ASY 52 ASY H18B H18B H 0 0 N N N 9.932 2.758 17.647 10.793 -2.283 -0.082 H18B ASY 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 ASY C8 C9 SING N N 1 ASY C10 C9 SING N N 2 ASY C9 H9 SING N N 3 ASY C9 H9A SING N N 4 ASY C8 C7 SING N N 5 ASY C8 H8 SING N N 6 ASY C8 H8A SING N N 7 ASY C6 C7 SING N N 8 ASY C7 H7 SING N N 9 ASY C7 H7A SING N N 10 ASY C6 C5 SING N N 11 ASY C6 H6 SING N N 12 ASY C6 H6A SING N N 13 ASY C4 C5 SING N N 14 ASY C5 H5 SING N N 15 ASY C5 H5A SING N N 16 ASY C4 C3 SING N N 17 ASY C4 H4 SING N N 18 ASY C4 H4A SING N N 19 ASY C2 C3 SING N N 20 ASY C3 H3 SING N N 21 ASY C3 H3A SING N N 22 ASY C2 C1 SING N N 23 ASY C2 H2 SING N N 24 ASY C2 H2A SING N N 25 ASY O2 C1 DOUB N N 26 ASY C1 O1 SING N N 27 ASY O1 HO1 SING N N 28 ASY C11 C10 SING N N 29 ASY C10 O10 DOUB N N 30 ASY C12 C11 SING N N 31 ASY C11 H11 SING N N 32 ASY C11 H11A SING N N 33 ASY C13 C12 DOUB N N 34 ASY C12 H12 SING N E 35 ASY C14 C13 SING N N 36 ASY C13 H13 SING N N 37 ASY C15 C14 SING N N 38 ASY C14 H14 SING N N 39 ASY C14 H14A SING N N 40 ASY C16 C15 SING N N 41 ASY C15 H15 SING N N 42 ASY C15 H15A SING N N 43 ASY C17 C16 SING N N 44 ASY C16 H16 SING N N 45 ASY C16 H16A SING N N 46 ASY C18 C17 SING N N 47 ASY C17 H17 SING N N 48 ASY C17 H17A SING N N 49 ASY C18 H18 SING N N 50 ASY C18 H18A SING N N 51 ASY C18 H18B 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 ASY SMILES ACDLabs 10.04 "O=C(C/C=C/CCCCC)CCCCCCCCC(=O)O" ASY SMILES_CANONICAL CACTVS 3.341 "CCCCC\C=C\CC(=O)CCCCCCCCC(O)=O" ASY SMILES CACTVS 3.341 "CCCCCC=CCC(=O)CCCCCCCCC(O)=O" ASY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCC\C=C\CC(=O)CCCCCCCCC(=O)O" ASY SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCC=CCC(=O)CCCCCCCCC(=O)O" ASY InChI InChI 1.03 "InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h8,11H,2-7,9-10,12-16H2,1H3,(H,20,21)/b11-8+" ASY InChIKey InChI 1.03 IEQLMTRAAYQDSD-DHZHZOJOSA-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 ASY "SYSTEMATIC NAME" ACDLabs 10.04 "(12E)-10-oxooctadec-12-enoic acid" ASY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(E)-10-oxooctadec-12-enoic 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 ASY "Create component" 2008-03-10 RCSB ASY "Modify descriptor" 2011-06-04 RCSB #