data_XEV # _chem_comp.id XEV _chem_comp.name "3-(3-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 XEV _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 5QAB _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 XEV C C1 C 0 1 N N N 96.397 250.826 6.261 3.994 -0.697 0.000 C XEV 1 XEV O O1 O 0 1 N N N 97.382 251.344 6.841 5.227 -0.153 0.005 O XEV 2 XEV C1 C2 C 0 1 Y N N 95.856 249.531 6.815 2.802 0.176 -0.000 C1 XEV 3 XEV C10 C3 C 0 1 N N N 93.379 241.922 4.077 -5.714 0.294 -0.001 C10 XEV 4 XEV C11 C4 C 0 1 Y N N 95.592 243.600 4.165 -3.496 -1.251 0.002 C11 XEV 5 XEV C12 C5 C 0 1 Y N N 96.692 244.434 4.261 -2.385 -2.074 0.003 C12 XEV 6 XEV C13 C6 C 0 1 Y N N 96.636 245.583 5.029 -1.117 -1.528 0.002 C13 XEV 7 XEV C2 C7 C 0 1 Y N N 95.922 248.366 6.055 1.525 -0.384 0.001 C2 XEV 8 XEV C3 C8 C 0 1 Y N N 95.410 247.161 6.540 0.408 0.444 0.000 C3 XEV 9 XEV C4 C9 C 0 1 Y N N 94.834 247.148 7.810 0.570 1.829 -0.002 C4 XEV 10 XEV C5 C10 C 0 1 Y N N 94.771 248.302 8.570 1.837 2.380 -0.003 C5 XEV 11 XEV C6 C11 C 0 1 Y N N 95.279 249.489 8.077 2.951 1.565 0.004 C6 XEV 12 XEV C7 C12 C 0 1 Y N N 95.474 245.927 5.717 -0.954 -0.145 0.001 C7 XEV 13 XEV C8 C13 C 0 1 Y N N 94.367 245.084 5.617 -2.073 0.684 -0.000 C8 XEV 14 XEV C9 C14 C 0 1 Y N N 94.436 243.931 4.850 -3.342 0.129 0.000 C9 XEV 15 XEV O1 O2 O 0 1 N N N 95.830 251.310 5.254 3.862 -1.904 -0.008 O1 XEV 16 XEV O2 O3 O 0 1 N N N 93.322 243.133 4.829 -4.436 0.935 -0.001 O2 XEV 17 XEV H11 H1 H 0 1 N N N 97.623 252.149 6.399 5.976 -0.765 0.005 H11 XEV 18 XEV H7 H2 H 0 1 N N N 92.417 241.395 4.156 -6.499 1.049 -0.003 H7 XEV 19 XEV H5 H3 H 0 1 N N N 93.583 242.155 3.022 -5.807 -0.329 -0.891 H5 XEV 20 XEV H6 H4 H 0 1 N N N 94.181 241.282 4.473 -5.809 -0.327 0.889 H6 XEV 21 XEV H8 H5 H 0 1 N N N 95.635 242.704 3.564 -4.486 -1.682 -0.003 H8 XEV 22 XEV H9 H6 H 0 1 N N N 97.601 244.186 3.733 -2.510 -3.147 0.004 H9 XEV 23 XEV H10 H7 H 0 1 N N N 97.504 246.222 5.096 -0.251 -2.174 0.004 H10 XEV 24 XEV H H8 H 0 1 N N N 96.376 248.395 5.076 1.404 -1.457 0.002 H XEV 25 XEV H1 H9 H 0 1 N N N 94.433 246.226 8.205 -0.297 2.473 -0.002 H1 XEV 26 XEV H2 H10 H 0 1 N N N 94.323 248.275 9.552 1.956 3.454 -0.005 H2 XEV 27 XEV H3 H11 H 0 1 N N N 95.227 250.387 8.675 3.939 2.001 0.007 H3 XEV 28 XEV H4 H12 H 0 1 N N N 93.454 245.330 6.138 -1.952 1.758 -0.001 H4 XEV 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 XEV C10 O2 SING N N 1 XEV C11 C12 DOUB Y N 2 XEV C11 C9 SING Y N 3 XEV C12 C13 SING Y N 4 XEV O2 C9 SING N N 5 XEV C9 C8 DOUB Y N 6 XEV C13 C7 DOUB Y N 7 XEV O1 C DOUB N N 8 XEV C8 C7 SING Y N 9 XEV C7 C3 SING N N 10 XEV C2 C3 DOUB Y N 11 XEV C2 C1 SING Y N 12 XEV C C1 SING N N 13 XEV C O SING N N 14 XEV C3 C4 SING Y N 15 XEV C1 C6 DOUB Y N 16 XEV C4 C5 DOUB Y N 17 XEV C6 C5 SING Y N 18 XEV O H11 SING N N 19 XEV C10 H7 SING N N 20 XEV C10 H5 SING N N 21 XEV C10 H6 SING N N 22 XEV C11 H8 SING N N 23 XEV C12 H9 SING N N 24 XEV C13 H10 SING N N 25 XEV C2 H SING N N 26 XEV C4 H1 SING N N 27 XEV C5 H2 SING N N 28 XEV C6 H3 SING N N 29 XEV C8 H4 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 XEV InChI InChI 1.03 "InChI=1S/C14H12O3/c1-17-13-7-3-5-11(9-13)10-4-2-6-12(8-10)14(15)16/h2-9H,1H3,(H,15,16)" XEV InChIKey InChI 1.03 JFPVSZXZHHOWMI-UHFFFAOYSA-N XEV SMILES_CANONICAL CACTVS 3.385 "COc1cccc(c1)c2cccc(c2)C(O)=O" XEV SMILES CACTVS 3.385 "COc1cccc(c1)c2cccc(c2)C(O)=O" XEV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cccc(c1)c2cccc(c2)C(=O)O" XEV SMILES "OpenEye OEToolkits" 2.0.6 "COc1cccc(c1)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 XEV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(3-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 XEV "Create component" 2017-07-27 RCSB XEV "Initial release" 2018-01-10 RCSB #