data_ODT # _chem_comp.id ODT _chem_comp.name "(11E,13E,15Z)-OCTADECA-11,13,15-TRIENOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H30 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "11-TRANS-13-TRANS-15-CIS-OCTADECATRIENOIC 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 278.430 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ODT _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 2BAC _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 ODT O1 O1 O 0 1 N N N -22.655 -13.277 -7.946 -8.758 1.062 -1.193 O1 ODT 1 ODT C1 C1 C 0 1 N N N -22.018 -14.264 -7.538 -8.899 0.641 -0.070 C1 ODT 2 ODT O2 O2 O 0 1 N N N -22.283 -15.435 -7.897 -10.119 0.618 0.490 O2 ODT 3 ODT C2 C2 C 0 1 N N N -20.897 -13.980 -6.581 -7.706 0.140 0.703 C2 ODT 4 ODT C3 C3 C 0 1 N N N -20.698 -12.465 -6.537 -6.448 0.275 -0.157 C3 ODT 5 ODT C4 C4 C 0 1 N N N -20.078 -12.005 -5.225 -5.237 -0.234 0.627 C4 ODT 6 ODT C5 C5 C 0 1 N N N -20.392 -10.534 -4.988 -3.979 -0.099 -0.233 C5 ODT 7 ODT C6 C6 C 0 1 N N N -19.161 -9.711 -5.307 -2.767 -0.607 0.551 C6 ODT 8 ODT C7 C7 C 0 1 N N N -19.459 -8.235 -5.468 -1.509 -0.472 -0.309 C7 ODT 9 ODT C8 C8 C 0 1 N N N -18.751 -7.698 -6.699 -0.298 -0.981 0.475 C8 ODT 10 ODT C9 C9 C 0 1 N N N -18.361 -6.272 -6.393 0.960 -0.846 -0.385 C9 ODT 11 ODT C10 C10 C 0 1 N N N -17.977 -5.372 -7.565 2.171 -1.354 0.399 C10 ODT 12 ODT C11 C11 C 0 1 N N N -17.822 -5.954 -8.952 3.410 -1.221 -0.448 C11 ODT 13 ODT C12 C12 C 0 1 N N N -17.526 -5.004 -9.829 4.464 -0.547 0.012 C12 ODT 14 ODT C13 C13 C 0 1 N N N -17.301 -5.115 -11.267 5.668 -0.418 -0.811 C13 ODT 15 ODT C14 C14 C 0 1 N N N -17.338 -6.208 -11.998 6.734 0.264 -0.345 C14 ODT 16 ODT C15 C15 C 0 1 N N N -17.073 -6.025 -13.421 7.938 0.393 -1.168 C15 ODT 17 ODT C16 C16 C 0 1 N N N -17.086 -7.038 -14.293 9.029 0.975 -0.668 C16 ODT 18 ODT C17 C17 C 0 1 N N N -17.371 -8.482 -13.912 9.072 1.372 0.785 C17 ODT 19 ODT C18 C18 C 0 1 N N N -17.306 -9.367 -15.147 10.308 0.759 1.445 C18 ODT 20 ODT HO2 HO2 H 0 1 N N N -23.016 -15.423 -8.501 -10.884 0.940 -0.005 HO2 ODT 21 ODT H21 1H2 H 0 1 N N N -19.974 -14.480 -6.910 -7.856 -0.907 0.965 H21 ODT 22 ODT H22 2H2 H 0 1 N N N -21.151 -14.357 -5.579 -7.589 0.729 1.613 H22 ODT 23 ODT H31 1H3 H 0 1 N N N -21.686 -11.990 -6.631 -6.298 1.322 -0.419 H31 ODT 24 ODT H32 2H3 H 0 1 N N N -20.030 -12.175 -7.361 -6.565 -0.314 -1.067 H32 ODT 25 ODT H41 1H4 H 0 1 N N N -18.987 -12.138 -5.275 -5.387 -1.281 0.889 H41 ODT 26 ODT H42 2H4 H 0 1 N N N -20.491 -12.602 -4.399 -5.120 0.355 1.537 H42 ODT 27 ODT H51 1H5 H 0 1 N N N -20.681 -10.380 -3.938 -3.828 0.949 -0.495 H51 ODT 28 ODT H52 2H5 H 0 1 N N N -21.223 -10.224 -5.638 -4.096 -0.688 -1.143 H52 ODT 29 ODT H61 1H6 H 0 1 N N N -18.761 -10.073 -6.265 -2.918 -1.654 0.813 H61 ODT 30 ODT H62 2H6 H 0 1 N N N -18.443 -9.830 -4.482 -2.650 -0.018 1.461 H62 ODT 31 ODT H71 1H7 H 0 1 N N N -19.103 -7.694 -4.579 -1.359 0.575 -0.571 H71 ODT 32 ODT H72 2H7 H 0 1 N N N -20.544 -8.092 -5.580 -1.627 -1.061 -1.219 H72 ODT 33 ODT H81 1H8 H 0 1 N N N -19.407 -7.745 -7.581 -0.449 -2.028 0.737 H81 ODT 34 ODT H82 2H8 H 0 1 N N N -17.857 -8.300 -6.919 -0.181 -0.392 1.385 H82 ODT 35 ODT H91 1H9 H 0 1 N N N -17.446 -6.353 -5.788 1.110 0.202 -0.647 H91 ODT 36 ODT H92 2H9 H 0 1 N N N -19.228 -5.804 -5.903 0.843 -1.435 -1.295 H92 ODT 37 ODT H101 1H10 H 0 0 N N N -16.960 -5.038 -7.311 2.021 -2.401 0.661 H101 ODT 38 ODT H102 2H10 H 0 0 N N N -18.772 -4.615 -7.640 2.288 -0.765 1.309 H102 ODT 39 ODT H11 H11 H 0 1 N N N -17.937 -7.000 -9.195 3.444 -1.672 -1.429 H11 ODT 40 ODT H12 H12 H 0 1 N N N -17.439 -4.008 -9.422 4.429 -0.096 0.993 H12 ODT 41 ODT H13 H13 H 0 1 N N N -17.079 -4.196 -11.790 5.702 -0.869 -1.792 H13 ODT 42 ODT H14 H14 H 0 1 N N N -17.551 -7.178 -11.573 6.700 0.715 0.636 H14 ODT 43 ODT H15 H15 H 0 1 N N N -16.858 -5.031 -13.784 7.943 0.017 -2.181 H15 ODT 44 ODT H16 H16 H 0 1 N N N -16.882 -6.818 -15.330 9.881 1.161 -1.305 H16 ODT 45 ODT H171 1H17 H 0 0 N N N -18.377 -8.548 -13.472 8.174 1.010 1.287 H171 ODT 46 ODT H172 2H17 H 0 0 N N N -16.621 -8.820 -13.182 9.119 2.458 0.863 H172 ODT 47 ODT H181 1H18 H 0 0 N N N -18.188 -10.024 -15.174 10.339 1.046 2.496 H181 ODT 48 ODT H182 2H18 H 0 0 N N N -16.393 -9.979 -15.111 10.261 -0.327 1.366 H182 ODT 49 ODT H183 3H18 H 0 0 N N N -17.290 -8.738 -16.049 11.205 1.121 0.942 H183 ODT 50 # # 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 ODT O1 C1 DOUB N N 1 ODT C1 O2 SING N N 2 ODT C1 C2 SING N N 3 ODT O2 HO2 SING N N 4 ODT C2 C3 SING N N 5 ODT C2 H21 SING N N 6 ODT C2 H22 SING N N 7 ODT C3 C4 SING N N 8 ODT C3 H31 SING N N 9 ODT C3 H32 SING N N 10 ODT C4 C5 SING N N 11 ODT C4 H41 SING N N 12 ODT C4 H42 SING N N 13 ODT C5 C6 SING N N 14 ODT C5 H51 SING N N 15 ODT C5 H52 SING N N 16 ODT C6 C7 SING N N 17 ODT C6 H61 SING N N 18 ODT C6 H62 SING N N 19 ODT C7 C8 SING N N 20 ODT C7 H71 SING N N 21 ODT C7 H72 SING N N 22 ODT C8 C9 SING N N 23 ODT C8 H81 SING N N 24 ODT C8 H82 SING N N 25 ODT C9 C10 SING N N 26 ODT C9 H91 SING N N 27 ODT C9 H92 SING N N 28 ODT C10 C11 SING N N 29 ODT C10 H101 SING N N 30 ODT C10 H102 SING N N 31 ODT C11 C12 DOUB N E 32 ODT C11 H11 SING N N 33 ODT C12 C13 SING N N 34 ODT C12 H12 SING N N 35 ODT C13 C14 DOUB N E 36 ODT C13 H13 SING N N 37 ODT C14 C15 SING N N 38 ODT C14 H14 SING N N 39 ODT C15 C16 DOUB N Z 40 ODT C15 H15 SING N N 41 ODT C16 C17 SING N N 42 ODT C16 H16 SING N N 43 ODT C17 C18 SING N N 44 ODT C17 H171 SING N N 45 ODT C17 H172 SING N N 46 ODT C18 H181 SING N N 47 ODT C18 H182 SING N N 48 ODT C18 H183 SING N N 49 # # 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 ODT SMILES ACDLabs 10.04 "O=C(O)CCCCCCCCC\C=C\C=C\C=C/CC" ODT SMILES_CANONICAL CACTVS 3.341 "CC\C=C/C=C/C=C/CCCCCCCCCC(O)=O" ODT SMILES CACTVS 3.341 "CCC=CC=CC=CCCCCCCCCCC(O)=O" ODT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC\C=C/C=C/C=C/CCCCCCCCCC(=O)O" ODT SMILES "OpenEye OEToolkits" 1.5.0 "CCC=CC=CC=CCCCCCCCCCC(=O)O" ODT InChI InChI 1.03 "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-8H,2,9-17H2,1H3,(H,19,20)/b4-3-,6-5+,8-7+" ODT InChIKey InChI 1.03 ZSXWVPXJLXTOQQ-ZRGCPWHVSA-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 ODT "SYSTEMATIC NAME" ACDLabs 10.04 "(11E,13E,15Z)-octadeca-11,13,15-trienoic acid" ODT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(11E,13E,15Z)-octadeca-11,13,15-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 ODT "Create component" 2005-10-24 RCSB ODT "Modify descriptor" 2011-06-04 RCSB ODT "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ODT _pdbx_chem_comp_synonyms.name "11-TRANS-13-TRANS-15-CIS-OCTADECATRIENOIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##