data_ZEU # _chem_comp.id ZEU _chem_comp.name "9-hydroxynonanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H18 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-18 _chem_comp.pdbx_modified_date 2019-06-14 _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 174.237 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZEU _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 1QU2 _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 ZEU C1 C1 C 0 1 N N N 38.233 75.266 83.360 -4.596 0.079 -0.001 C1 ZEU 1 ZEU O1 O1 O 0 1 N N N 39.083 74.518 83.854 -5.788 -0.539 -0.002 O1 ZEU 2 ZEU O2 O2 O 0 1 N N N 38.539 75.989 82.402 -4.541 1.286 0.006 O2 ZEU 3 ZEU C2 C2 C 0 1 N N N 36.806 75.300 83.933 -3.326 -0.733 -0.002 C2 ZEU 4 ZEU C3 C3 C 0 1 N N N 36.763 76.014 85.303 -2.120 0.208 -0.000 C3 ZEU 5 ZEU C4 C4 C 0 1 N N N 35.399 76.700 85.526 -0.831 -0.616 -0.002 C4 ZEU 6 ZEU C5 C5 C 0 1 N N N 35.362 78.094 84.865 0.376 0.324 0.000 C5 ZEU 7 ZEU C6 C6 C 0 1 N N N 33.996 78.770 85.100 1.665 -0.500 -0.001 C6 ZEU 8 ZEU C7 C7 C 0 1 N N N 33.522 79.503 83.832 2.872 0.441 0.001 C7 ZEU 9 ZEU C8 C8 C 0 1 N N N 33.488 81.033 84.050 4.161 -0.384 -0.001 C8 ZEU 10 ZEU C9 C9 C 0 1 N N N 32.101 81.650 83.747 5.368 0.557 0.001 C9 ZEU 11 ZEU O3 O3 O 0 1 N Y N 31.987 81.904 82.353 6.571 -0.213 0.000 O3 ZEU 12 ZEU H3O H3O H 0 1 N Y N 31.136 82.283 82.168 7.379 0.320 0.001 H3O ZEU 13 ZEU H1O H1O H 0 1 N N N 39.904 74.620 83.388 -6.574 0.024 0.003 H1O ZEU 14 ZEU H21 H21 H 0 1 N N N 36.151 75.836 83.230 -3.297 -1.363 0.887 H21 ZEU 15 ZEU H22 H22 H 0 1 N N N 36.446 74.268 84.056 -3.297 -1.360 -0.893 H22 ZEU 16 ZEU H31 H31 H 0 1 N N N 36.928 75.274 86.100 -2.149 0.838 -0.889 H31 ZEU 17 ZEU H32 H32 H 0 1 N N N 37.558 76.774 85.338 -2.149 0.835 0.891 H32 ZEU 18 ZEU H41 H41 H 0 1 N N N 34.607 76.074 85.089 -0.802 -1.246 0.887 H41 ZEU 19 ZEU H42 H42 H 0 1 N N N 35.225 76.810 86.607 -0.801 -1.243 -0.893 H42 ZEU 20 ZEU H51 H51 H 0 1 N N N 36.155 78.721 85.299 0.347 0.954 -0.889 H51 ZEU 21 ZEU H52 H52 H 0 1 N N N 35.531 77.986 83.783 0.347 0.951 0.891 H52 ZEU 22 ZEU H61 H61 H 0 1 N N N 33.256 78.003 85.371 1.694 -1.130 0.888 H61 ZEU 23 ZEU H62 H62 H 0 1 N N N 34.089 79.495 85.922 1.694 -1.127 -0.892 H62 ZEU 24 ZEU H71 H71 H 0 1 N N N 34.211 79.274 83.006 2.843 1.071 -0.888 H71 ZEU 25 ZEU H72 H72 H 0 1 N N N 32.511 79.155 83.573 2.842 1.068 0.892 H72 ZEU 26 ZEU H81 H81 H 0 1 N N N 33.746 81.245 85.098 4.190 -1.014 0.888 H81 ZEU 27 ZEU H82 H82 H 0 1 N N N 34.233 81.499 83.388 4.190 -1.011 -0.892 H82 ZEU 28 ZEU H91 H91 H 0 1 N N N 31.312 80.949 84.057 5.338 1.187 -0.888 H91 ZEU 29 ZEU H92 H92 H 0 1 N N N 31.991 82.594 84.301 5.338 1.184 0.892 H92 ZEU 30 # # 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 ZEU C1 O1 SING N N 1 ZEU C1 O2 DOUB N N 2 ZEU C1 C2 SING N N 3 ZEU O1 H1O SING N N 4 ZEU C2 C3 SING N N 5 ZEU C2 H21 SING N N 6 ZEU C2 H22 SING N N 7 ZEU C3 C4 SING N N 8 ZEU C3 H31 SING N N 9 ZEU C3 H32 SING N N 10 ZEU C4 C5 SING N N 11 ZEU C4 H41 SING N N 12 ZEU C4 H42 SING N N 13 ZEU C5 C6 SING N N 14 ZEU C5 H51 SING N N 15 ZEU C5 H52 SING N N 16 ZEU C6 C7 SING N N 17 ZEU C6 H61 SING N N 18 ZEU C6 H62 SING N N 19 ZEU C7 C8 SING N N 20 ZEU C7 H71 SING N N 21 ZEU C7 H72 SING N N 22 ZEU C8 C9 SING N N 23 ZEU C8 H81 SING N N 24 ZEU C8 H82 SING N N 25 ZEU C9 O3 SING N N 26 ZEU C9 H91 SING N N 27 ZEU C9 H92 SING N N 28 ZEU H3O O3 SING N N 29 # # 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 ZEU SMILES ACDLabs 12.01 "O=C(O)CCCCCCCCO" ZEU InChI InChI 1.03 "InChI=1S/C9H18O3/c10-8-6-4-2-1-3-5-7-9(11)12/h10H,1-8H2,(H,11,12)" ZEU InChIKey InChI 1.03 AFZMICRBFKZNIH-UHFFFAOYSA-N ZEU SMILES_CANONICAL CACTVS 3.370 "OCCCCCCCCC(O)=O" ZEU SMILES CACTVS 3.370 "OCCCCCCCCC(O)=O" ZEU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(CCCCO)CCCC(=O)O" ZEU SMILES "OpenEye OEToolkits" 1.7.6 "C(CCCCO)CCCC(=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 ZEU "SYSTEMATIC NAME" ACDLabs 12.01 "9-hydroxynonanoic acid" ZEU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "9-oxidanylnonanoic 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 ZEU "Create component" 2012-12-18 RCSB ZEU "Initial release" 2019-06-19 RCSB ##