data_Q2R # _chem_comp.id Q2R _chem_comp.name "3-(2-methoxycarbonylphenyl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 O4" _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 256.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q2R _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 5QAG _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 Q2R C C1 C 0 1 N N N 96.543 249.084 4.381 -2.061 1.127 0.318 C Q2R 1 Q2R O O1 O 0 1 N N N 95.829 249.858 4.970 -0.999 1.710 0.233 O Q2R 2 Q2R C1 C2 C 0 1 N N N 94.898 248.838 2.704 -3.051 3.244 0.804 C1 Q2R 3 Q2R C10 C3 C 0 1 Y N N 97.549 253.009 6.430 2.622 0.050 -0.083 C10 Q2R 4 Q2R C11 C4 C 0 1 N N N 97.590 254.340 5.722 3.839 -0.291 0.683 C11 Q2R 5 Q2R C12 C5 C 0 1 Y N N 97.023 252.904 7.712 2.662 1.061 -1.047 C12 Q2R 6 Q2R C13 C6 C 0 1 Y N N 97.020 251.684 8.365 1.526 1.380 -1.762 C13 Q2R 7 Q2R C14 C7 C 0 1 Y N N 97.539 250.560 7.745 0.344 0.704 -1.531 C14 Q2R 8 Q2R C2 C8 C 0 1 Y N N 97.913 248.695 4.818 -2.120 -0.332 0.106 C2 Q2R 9 Q2R C3 C9 C 0 1 Y N N 98.494 247.574 4.225 -3.311 -1.026 0.329 C3 Q2R 10 Q2R C4 C10 C 0 1 Y N N 99.774 247.187 4.580 -3.360 -2.390 0.129 C4 Q2R 11 Q2R C5 C11 C 0 1 Y N N 100.479 247.903 5.519 -2.234 -3.078 -0.291 C5 Q2R 12 Q2R C6 C12 C 0 1 Y N N 99.913 249.014 6.118 -1.048 -2.409 -0.515 C6 Q2R 13 Q2R C7 C13 C 0 1 Y N N 98.624 249.432 5.783 -0.979 -1.031 -0.326 C7 Q2R 14 Q2R C8 C14 C 0 1 Y N N 98.068 250.638 6.458 0.290 -0.308 -0.572 C8 Q2R 15 Q2R C9 C15 C 0 1 Y N N 98.064 251.874 5.813 1.434 -0.640 0.150 C9 Q2R 16 Q2R O1 O2 O 0 1 N N N 96.192 248.479 3.247 -3.184 1.811 0.609 O1 Q2R 17 Q2R O2 O3 O 0 1 N N N 98.646 255.011 5.812 4.988 0.372 0.452 O2 Q2R 18 Q2R O3 O4 O 0 1 N N N 96.571 254.698 5.084 3.803 -1.171 1.520 O3 Q2R 19 Q2R H2 H1 H 0 1 N N N 94.722 248.278 1.774 -2.659 3.700 -0.105 H2 Q2R 20 Q2R H H2 H 0 1 N N N 94.113 248.592 3.434 -4.028 3.672 1.032 H Q2R 21 Q2R H1 H3 H 0 1 N N N 94.876 249.917 2.491 -2.368 3.437 1.631 H1 Q2R 22 Q2R H8 H4 H 0 1 N N N 96.615 253.777 8.200 3.583 1.593 -1.232 H8 Q2R 23 Q2R H9 H5 H 0 1 N N N 96.611 251.608 9.362 1.561 2.163 -2.506 H9 Q2R 24 Q2R H10 H6 H 0 1 N N N 97.534 249.613 8.264 -0.542 0.959 -2.094 H10 Q2R 25 Q2R H3 H7 H 0 1 N N N 97.944 247.008 3.488 -4.192 -0.495 0.657 H3 Q2R 26 Q2R H4 H8 H 0 1 N N N 100.221 246.319 4.118 -4.283 -2.924 0.302 H4 Q2R 27 Q2R H5 H9 H 0 1 N N N 101.479 247.597 5.790 -2.284 -4.146 -0.443 H5 Q2R 28 Q2R H6 H10 H 0 1 N N N 100.477 249.566 6.856 -0.174 -2.953 -0.842 H6 Q2R 29 Q2R H7 H11 H 0 1 N N N 98.469 251.952 4.815 1.397 -1.422 0.894 H7 Q2R 30 Q2R H11 H12 H 0 1 N N N 98.549 255.821 5.326 5.758 0.113 0.978 H11 Q2R 31 # 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 Q2R C1 O1 SING N N 1 Q2R O1 C SING N N 2 Q2R C3 C4 DOUB Y N 3 Q2R C3 C2 SING Y N 4 Q2R C C2 SING N N 5 Q2R C O DOUB N N 6 Q2R C4 C5 SING Y N 7 Q2R C2 C7 DOUB Y N 8 Q2R O3 C11 DOUB N N 9 Q2R C5 C6 DOUB Y N 10 Q2R C11 O2 SING N N 11 Q2R C11 C10 SING N N 12 Q2R C7 C6 SING Y N 13 Q2R C7 C8 SING N N 14 Q2R C9 C10 DOUB Y N 15 Q2R C9 C8 SING Y N 16 Q2R C10 C12 SING Y N 17 Q2R C8 C14 DOUB Y N 18 Q2R C12 C13 DOUB Y N 19 Q2R C14 C13 SING Y N 20 Q2R C1 H2 SING N N 21 Q2R C1 H SING N N 22 Q2R C1 H1 SING N N 23 Q2R C12 H8 SING N N 24 Q2R C13 H9 SING N N 25 Q2R C14 H10 SING N N 26 Q2R C3 H3 SING N N 27 Q2R C4 H4 SING N N 28 Q2R C5 H5 SING N N 29 Q2R C6 H6 SING N N 30 Q2R C9 H7 SING N N 31 Q2R O2 H11 SING N N 32 # 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 Q2R InChI InChI 1.03 "InChI=1S/C15H12O4/c1-19-15(18)13-8-3-2-7-12(13)10-5-4-6-11(9-10)14(16)17/h2-9H,1H3,(H,16,17)" Q2R InChIKey InChI 1.03 WUPZXYHQWDAHQT-UHFFFAOYSA-N Q2R SMILES_CANONICAL CACTVS 3.385 "COC(=O)c1ccccc1c2cccc(c2)C(O)=O" Q2R SMILES CACTVS 3.385 "COC(=O)c1ccccc1c2cccc(c2)C(O)=O" Q2R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC(=O)c1ccccc1c2cccc(c2)C(=O)O" Q2R SMILES "OpenEye OEToolkits" 2.0.6 "COC(=O)c1ccccc1c2cccc(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 Q2R "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(2-methoxycarbonylphenyl)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 Q2R "Create component" 2017-07-27 RCSB Q2R "Initial release" 2018-01-10 RCSB #