data_HGK # _chem_comp.id HGK _chem_comp.name "2-[4-[(2-oxidanylidene-3~{H}-pyridin-4-yl)oxy]phenyl]ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-06 _chem_comp.pdbx_modified_date 2019-03-15 _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 245.231 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HGK _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 6Q4I _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 HGK C4 C1 C 0 1 Y N N -0.702 -7.872 -23.171 -1.339 -0.823 0.224 C4 HGK 1 HGK C5 C2 C 0 1 Y N N -0.720 -7.024 -24.250 -0.097 -0.235 0.076 C5 HGK 2 HGK C6 C3 C 0 1 Y N N -0.980 -7.535 -25.481 0.074 1.107 0.382 C6 HGK 3 HGK C11 C4 C 0 1 N N N 0.035 -5.057 -27.812 2.840 -0.172 0.859 C11 HGK 4 HGK C7 C5 C 0 1 N N N 0.124 -6.237 -27.127 2.318 0.883 -0.097 C7 HGK 5 HGK C8 C6 C 0 1 N N N 1.299 -6.961 -27.098 2.928 0.980 -1.308 C8 HGK 6 HGK C9 C7 C 0 1 N N N 2.380 -6.458 -27.740 3.987 0.140 -1.646 C9 HGK 7 HGK C10 C8 C 0 1 N N N 1.184 -4.496 -28.394 3.997 -1.019 0.367 C10 HGK 8 HGK C12 C9 C 0 1 Y N N -1.340 -8.842 -25.655 -1.004 1.856 0.834 C12 HGK 9 HGK C13 C10 C 0 1 Y N N -1.380 -9.672 -24.559 -2.243 1.263 0.980 C13 HGK 10 HGK N1 N1 N 0 1 N N N 2.308 -5.269 -28.375 4.476 -0.786 -0.857 N1 HGK 11 HGK C3 C11 C 0 1 Y N N -1.127 -9.181 -23.299 -2.411 -0.074 0.670 C3 HGK 12 HGK O1 O1 O 0 1 N N N -2.528 -10.784 -20.321 -5.781 -1.085 -0.546 O1 HGK 13 HGK C1 C12 C 0 1 N N N -2.434 -10.006 -21.268 -4.541 -0.582 -0.455 C1 HGK 14 HGK O2 O2 O 0 1 N N N -3.355 -9.224 -21.593 -4.046 -0.019 -1.403 O2 HGK 15 HGK C2 C13 C 0 1 N N N -1.168 -10.079 -22.098 -3.764 -0.718 0.830 C2 HGK 16 HGK O3 O3 O 0 1 N N N -1.041 -6.702 -26.592 1.293 1.688 0.238 O3 HGK 17 HGK O4 O4 O 0 1 N N N 1.218 -3.422 -29.003 4.477 -1.886 1.069 O4 HGK 18 HGK H1 H1 H 0 1 N N N -0.353 -7.514 -22.214 -1.472 -1.868 -0.014 H1 HGK 19 HGK H2 H2 H 0 1 N N N -0.531 -5.968 -24.122 0.739 -0.821 -0.276 H2 HGK 20 HGK H3 H3 H 0 1 N N N -0.362 -4.310 -27.109 3.154 0.328 1.775 H3 HGK 21 HGK H4 H4 H 0 1 N N N -0.688 -5.215 -28.625 2.016 -0.841 1.107 H4 HGK 22 HGK H5 H5 H 0 1 N N N 1.355 -7.905 -26.576 2.586 1.718 -2.019 H5 HGK 23 HGK H6 H6 H 0 1 N N N 3.307 -7.012 -27.744 4.435 0.260 -2.621 H6 HGK 24 HGK H7 H7 H 0 1 N N N -1.589 -9.217 -26.637 -0.873 2.901 1.073 H7 HGK 25 HGK H8 H8 H 0 1 N N N -1.612 -10.719 -24.689 -3.081 1.845 1.332 H8 HGK 26 HGK H9 H9 H 0 1 N N N -3.379 -10.683 -19.911 -6.240 -0.973 -1.390 H9 HGK 27 HGK H10 H10 H 0 1 N N N -1.051 -11.116 -22.447 -3.638 -1.774 1.067 H10 HGK 28 HGK H11 H11 H 0 1 N N N -0.321 -9.813 -21.448 -4.308 -0.226 1.636 H11 HGK 29 # # 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 HGK O4 C10 DOUB N N 1 HGK C10 N1 SING N N 2 HGK C10 C11 SING N N 3 HGK N1 C9 DOUB N N 4 HGK C11 C7 SING N N 5 HGK C9 C8 SING N N 6 HGK C7 C8 DOUB N N 7 HGK C7 O3 SING N N 8 HGK O3 C6 SING N N 9 HGK C12 C6 DOUB Y N 10 HGK C12 C13 SING Y N 11 HGK C6 C5 SING Y N 12 HGK C13 C3 DOUB Y N 13 HGK C5 C4 DOUB Y N 14 HGK C3 C4 SING Y N 15 HGK C3 C2 SING N N 16 HGK C2 C1 SING N N 17 HGK O2 C1 DOUB N N 18 HGK C1 O1 SING N N 19 HGK C4 H1 SING N N 20 HGK C5 H2 SING N N 21 HGK C11 H3 SING N N 22 HGK C11 H4 SING N N 23 HGK C8 H5 SING N N 24 HGK C9 H6 SING N N 25 HGK C12 H7 SING N N 26 HGK C13 H8 SING N N 27 HGK O1 H9 SING N N 28 HGK C2 H10 SING N N 29 HGK C2 H11 SING N N 30 # # 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 HGK InChI InChI 1.03 "InChI=1S/C13H11NO4/c15-12-8-11(5-6-14-12)18-10-3-1-9(2-4-10)7-13(16)17/h1-6H,7-8H2,(H,16,17)" HGK InChIKey InChI 1.03 WRCYZEFOPRPDCR-UHFFFAOYSA-N HGK SMILES_CANONICAL CACTVS 3.385 "OC(=O)Cc1ccc(OC2=CC=NC(=O)C2)cc1" HGK SMILES CACTVS 3.385 "OC(=O)Cc1ccc(OC2=CC=NC(=O)C2)cc1" HGK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CC(=O)O)OC2=CC=NC(=O)C2" HGK SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CC(=O)O)OC2=CC=NC(=O)C2" # _pdbx_chem_comp_identifier.comp_id HGK _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-[4-[(2-oxidanylidene-3~{H}-pyridin-4-yl)oxy]phenyl]ethanoic 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 HGK "Create component" 2018-12-06 EBI HGK "Initial release" 2019-03-20 RCSB ##