data_U4J # _chem_comp.id U4J _chem_comp.name "3-(4-methoxyphenyl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-27 _chem_comp.pdbx_modified_date 2018-01-05 _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 228.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U4J _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 5QAC _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 U4J C C1 C 0 1 N N N -12.316 -18.059 25.642 -3.783 -1.179 -0.003 C U4J 1 U4J O O1 O 0 1 N N N -11.908 -17.533 26.705 -5.107 -0.931 -0.006 O U4J 2 U4J C1 C2 C 0 1 Y N N -12.059 -19.533 25.443 -2.821 -0.057 -0.002 C1 U4J 3 U4J C10 C3 C 0 1 Y N N -12.391 -23.905 27.554 1.382 -0.823 0.004 C10 U4J 4 U4J C11 C4 C 0 1 Y N N -11.552 -22.247 25.134 -1.026 2.062 0.001 C11 U4J 5 U4J C12 C5 C 0 1 Y N N -10.961 -21.328 24.284 -2.385 2.309 0.003 C12 U4J 6 U4J C13 C6 C 0 1 Y N N -11.215 -19.977 24.434 -3.283 1.261 0.002 C13 U4J 7 U4J C2 C7 C 0 1 Y N N -12.653 -20.464 26.287 -1.450 -0.312 0.002 C2 U4J 8 U4J C3 C8 C 0 1 Y N N -12.414 -21.829 26.147 -0.552 0.750 0.003 C3 U4J 9 U4J C4 C9 C 0 1 Y N N -13.079 -22.806 27.045 0.909 0.488 0.002 C4 U4J 10 U4J C5 C10 C 0 1 Y N N -14.410 -22.645 27.420 1.809 1.552 -0.002 C5 U4J 11 U4J C6 C11 C 0 1 Y N N -15.031 -23.536 28.274 3.166 1.305 -0.003 C6 U4J 12 U4J C7 C12 C 0 1 Y N N -14.324 -24.616 28.774 3.635 -0.002 -0.001 C7 U4J 13 U4J C8 C13 C 0 1 N N N -16.196 -25.291 30.122 5.386 -1.610 -0.001 C8 U4J 14 U4J C9 C14 C 0 1 Y N N -13.001 -24.804 28.408 2.740 -1.063 0.002 C9 U4J 15 U4J O1 O2 O 0 1 N N N -14.861 -25.506 29.668 4.972 -0.242 -0.003 O1 U4J 16 U4J O2 O3 O 0 1 N N N -12.918 -17.444 24.731 -3.379 -2.325 0.004 O2 U4J 17 U4J H11 H1 H 0 1 N N N -12.127 -16.608 26.706 -5.697 -1.697 -0.007 H11 U4J 18 U4J H7 H2 H 0 1 N N N -11.359 -24.058 27.275 0.687 -1.649 0.011 H7 U4J 19 U4J H8 H3 H 0 1 N N N -11.343 -23.299 25.011 -0.328 2.886 0.002 H8 U4J 20 U4J H9 H4 H 0 1 N N N -10.299 -21.667 23.501 -2.746 3.327 0.005 H9 U4J 21 U4J H10 H5 H 0 1 N N N -10.755 -19.265 23.764 -4.345 1.461 0.003 H10 U4J 22 U4J H H6 H 0 1 N N N -13.315 -20.121 27.069 -1.088 -1.329 0.003 H U4J 23 U4J H1 H7 H 0 1 N N N -14.969 -21.805 27.035 1.444 2.569 -0.004 H1 U4J 24 U4J H2 H8 H 0 1 N N N -16.065 -23.390 28.551 3.864 2.129 -0.006 H2 U4J 25 U4J H3 H9 H 0 1 N N N -16.476 -26.086 30.829 6.475 -1.660 -0.003 H3 U4J 26 U4J H5 H10 H 0 1 N N N -16.260 -24.314 30.624 5.001 -2.104 0.891 H5 U4J 27 U4J H4 H11 H 0 1 N N N -16.882 -25.307 29.263 4.997 -2.108 -0.889 H4 U4J 28 U4J H6 H12 H 0 1 N N N -12.448 -25.650 28.789 3.108 -2.079 0.008 H6 U4J 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 U4J C12 C13 DOUB Y N 1 U4J C12 C11 SING Y N 2 U4J C13 C1 SING Y N 3 U4J O2 C DOUB N N 4 U4J C11 C3 DOUB Y N 5 U4J C1 C SING N N 6 U4J C1 C2 DOUB Y N 7 U4J C O SING N N 8 U4J C3 C2 SING Y N 9 U4J C3 C4 SING N N 10 U4J C4 C5 DOUB Y N 11 U4J C4 C10 SING Y N 12 U4J C5 C6 SING Y N 13 U4J C10 C9 DOUB Y N 14 U4J C6 C7 DOUB Y N 15 U4J C9 C7 SING Y N 16 U4J C7 O1 SING N N 17 U4J O1 C8 SING N N 18 U4J O H11 SING N N 19 U4J C10 H7 SING N N 20 U4J C11 H8 SING N N 21 U4J C12 H9 SING N N 22 U4J C13 H10 SING N N 23 U4J C2 H SING N N 24 U4J C5 H1 SING N N 25 U4J C6 H2 SING N N 26 U4J C8 H3 SING N N 27 U4J C8 H5 SING N N 28 U4J C8 H4 SING N N 29 U4J C9 H6 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 U4J InChI InChI 1.03 "InChI=1S/C14H12O3/c1-17-13-7-5-10(6-8-13)11-3-2-4-12(9-11)14(15)16/h2-9H,1H3,(H,15,16)" U4J InChIKey InChI 1.03 VWDMBLJBLIUXFS-UHFFFAOYSA-N U4J SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)c2cccc(c2)C(O)=O" U4J SMILES CACTVS 3.385 "COc1ccc(cc1)c2cccc(c2)C(O)=O" U4J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)c2cccc(c2)C(=O)O" U4J SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)c2cccc(c2)C(=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 U4J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(4-methoxyphenyl)benzoic 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 U4J "Create component" 2017-07-27 RCSB U4J "Initial release" 2018-01-10 RCSB #