data_Z6X # _chem_comp.id Z6X _chem_comp.name "3-oxotetradecanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H26 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-17 _chem_comp.pdbx_modified_date 2016-02-05 _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 242.354 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z6X _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 2Z65 _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 Z6X C1 C1 C 0 1 N N N 39.409 17.650 39.811 9.525 -0.103 0.000 C1 Z6X 1 Z6X C2 C2 C 0 1 N N N 40.668 18.171 39.118 8.219 0.694 -0.002 C2 Z6X 2 Z6X C3 C3 C 0 1 N N N 40.282 18.895 37.844 7.032 -0.271 0.001 C3 Z6X 3 Z6X C4 C4 C 0 1 N N N 41.422 19.811 37.494 5.727 0.526 -0.002 C4 Z6X 4 Z6X C5 C5 C 0 1 N N N 41.109 20.501 36.189 4.540 -0.439 0.001 C5 Z6X 5 Z6X C6 C6 C 0 1 N N N 42.403 20.912 35.531 3.234 0.358 -0.001 C6 Z6X 6 Z6X C7 C7 C 0 1 N N N 42.087 21.983 34.515 2.047 -0.607 0.002 C7 Z6X 7 Z6X C8 C8 C 0 1 N N N 43.402 22.532 33.957 0.741 0.190 -0.001 C8 Z6X 8 Z6X C9 C9 C 0 1 N N N 43.115 23.346 32.721 -0.446 -0.775 0.002 C9 Z6X 9 Z6X C10 C10 C 0 1 N N N 44.399 23.841 32.095 -1.752 0.022 -0.000 C10 Z6X 10 Z6X C11 C11 C 0 1 N N N 44.015 24.794 30.959 -2.939 -0.943 0.003 C11 Z6X 11 Z6X C12 C12 C 0 1 N N N 45.242 25.469 30.409 -4.225 -0.158 0.000 C12 Z6X 12 Z6X O1 O1 O 0 1 N N N 46.079 25.903 31.188 -4.195 1.049 -0.003 O1 Z6X 13 Z6X C13 C13 C 0 1 N N N 45.441 25.627 28.906 -5.548 -0.879 0.002 C13 Z6X 14 Z6X C14 C14 C 0 1 N N N 46.301 26.877 28.741 -6.669 0.128 -0.000 C14 Z6X 15 Z6X O2 O2 O 0 1 N N N 47.471 26.806 28.370 -6.419 1.310 -0.004 O2 Z6X 16 Z6X O3 O3 O 0 1 N Y N 45.677 27.998 29.068 -7.945 -0.288 0.001 O3 Z6X 17 Z6X H11 H11 H 0 1 N N N 39.690 17.125 40.736 9.568 -0.728 0.892 H11 Z6X 18 Z6X H12 H12 H 0 1 N N N 38.749 18.495 40.056 9.568 -0.733 -0.888 H12 Z6X 19 Z6X H13 H13 H 0 1 N N N 38.882 16.955 39.140 10.371 0.585 -0.002 H13 Z6X 20 Z6X H21 H21 H 0 1 N N N 41.195 18.866 39.789 8.177 1.325 0.886 H21 Z6X 21 Z6X H22 H22 H 0 1 N N N 41.328 17.326 38.873 8.177 1.320 -0.894 H22 Z6X 22 Z6X H31 H31 H 0 1 N N N 40.118 18.170 37.033 7.075 -0.901 -0.887 H31 Z6X 23 Z6X H32 H32 H 0 1 N N N 39.364 19.479 38.005 7.075 -0.896 0.892 H32 Z6X 24 Z6X H41 H41 H 0 1 N N N 41.550 20.562 38.288 5.684 1.157 0.887 H41 Z6X 25 Z6X H42 H42 H 0 1 N N N 42.348 19.226 37.390 5.684 1.152 -0.893 H42 Z6X 26 Z6X H51 H51 H 0 1 N N N 40.562 19.812 35.529 4.582 -1.069 -0.887 H51 Z6X 27 Z6X H52 H52 H 0 1 N N N 40.493 21.392 36.381 4.582 -1.064 0.893 H52 Z6X 28 Z6X H61 H61 H 0 1 N N N 43.098 21.307 36.287 3.191 0.989 0.887 H61 Z6X 29 Z6X H62 H62 H 0 1 N N N 42.860 20.045 35.031 3.191 0.984 -0.893 H62 Z6X 30 Z6X H71 H71 H 0 1 N N N 41.489 21.553 33.698 2.089 -1.238 -0.887 H71 Z6X 31 Z6X H72 H72 H 0 1 N N N 41.521 22.795 34.996 2.089 -1.232 0.893 H72 Z6X 32 Z6X H81 H81 H 0 1 N N N 43.885 23.169 34.713 0.699 0.821 0.888 H81 Z6X 33 Z6X H82 H82 H 0 1 N N N 44.070 21.697 33.700 0.699 0.816 -0.892 H82 Z6X 34 Z6X H91 H91 H 0 1 N N N 42.577 22.720 31.994 -0.404 -1.406 -0.886 H91 Z6X 35 Z6X H92 H92 H 0 1 N N N 42.491 24.209 32.995 -0.404 -1.401 0.894 H92 Z6X 36 Z6X H101 H101 H 0 0 N N N 45.002 24.373 32.845 -1.794 0.652 0.888 H101 Z6X 37 Z6X H102 H102 H 0 0 N N N 44.975 22.993 31.696 -1.794 0.647 -0.892 H102 Z6X 38 Z6X H111 H111 H 0 0 N N N 43.524 24.224 30.157 -2.897 -1.574 -0.886 H111 Z6X 39 Z6X H112 H112 H 0 0 N N N 43.322 25.557 31.344 -2.897 -1.569 0.894 H112 Z6X 40 Z6X H131 H131 H 0 0 N N N 45.956 24.748 28.491 -5.621 -1.507 -0.886 H131 Z6X 41 Z6X H132 H132 H 0 0 N N N 44.472 25.757 28.401 -5.621 -1.502 0.894 H132 Z6X 42 Z6X H3O H3O H 0 1 N N N 46.272 28.732 28.971 -8.630 0.395 -0.001 H3O Z6X 43 # 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 Z6X C1 C2 SING N N 1 Z6X C1 H11 SING N N 2 Z6X C1 H12 SING N N 3 Z6X C1 H13 SING N N 4 Z6X C2 C3 SING N N 5 Z6X C2 H21 SING N N 6 Z6X C2 H22 SING N N 7 Z6X C3 C4 SING N N 8 Z6X C3 H31 SING N N 9 Z6X C3 H32 SING N N 10 Z6X C4 C5 SING N N 11 Z6X C4 H41 SING N N 12 Z6X C4 H42 SING N N 13 Z6X C5 C6 SING N N 14 Z6X C5 H51 SING N N 15 Z6X C5 H52 SING N N 16 Z6X C6 C7 SING N N 17 Z6X C6 H61 SING N N 18 Z6X C6 H62 SING N N 19 Z6X C7 C8 SING N N 20 Z6X C7 H71 SING N N 21 Z6X C7 H72 SING N N 22 Z6X C8 C9 SING N N 23 Z6X C8 H81 SING N N 24 Z6X C8 H82 SING N N 25 Z6X C9 C10 SING N N 26 Z6X C9 H91 SING N N 27 Z6X C9 H92 SING N N 28 Z6X C10 C11 SING N N 29 Z6X C10 H101 SING N N 30 Z6X C10 H102 SING N N 31 Z6X C11 C12 SING N N 32 Z6X C11 H111 SING N N 33 Z6X C11 H112 SING N N 34 Z6X C12 C13 SING N N 35 Z6X C12 O1 DOUB N N 36 Z6X C13 C14 SING N N 37 Z6X C13 H131 SING N N 38 Z6X C13 H132 SING N N 39 Z6X C14 O3 SING N N 40 Z6X C14 O2 DOUB N N 41 Z6X O3 H3O SING N N 42 # 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 Z6X SMILES ACDLabs 12.01 "O=C(CCCCCCCCCCC)CC(=O)O" Z6X InChI InChI 1.03 "InChI=1S/C14H26O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h2-12H2,1H3,(H,16,17)" Z6X InChIKey InChI 1.03 XLKOZYOVXNPWGT-UHFFFAOYSA-N Z6X SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCCC(=O)CC(O)=O" Z6X SMILES CACTVS 3.370 "CCCCCCCCCCCC(=O)CC(O)=O" Z6X SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCC(=O)CC(=O)O" Z6X SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCC(=O)CC(=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 Z6X "SYSTEMATIC NAME" ACDLabs 12.01 "3-oxotetradecanoic acid" Z6X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-oxidanylidenetetradecanoic 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 Z6X "Create component" 2012-12-17 RCSB Z6X "Initial release" 2016-02-10 RCSB #