data_7WR # _chem_comp.id 7WR _chem_comp.name "3-methoxy-4,5-bis(oxidanyl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-30 _chem_comp.pdbx_modified_date 2017-05-12 _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 184.146 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7WR _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 5X1K _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 7WR C01 C1 C 0 1 N N N -18.331 -2.731 -8.849 1.485 3.094 -0.005 C01 7WR 1 7WR C03 C2 C 0 1 Y N N -16.672 -1.423 -9.964 1.135 0.742 0.011 C03 7WR 2 7WR C04 C3 C 0 1 Y N N -16.492 -0.054 -9.913 -0.222 1.002 0.001 C04 7WR 3 7WR C05 C4 C 0 1 Y N N -16.083 0.664 -11.037 -1.135 -0.056 0.004 C05 7WR 4 7WR C06 C5 C 0 1 Y N N -15.873 0.020 -12.248 -0.672 -1.375 0.017 C06 7WR 5 7WR C07 C6 C 0 1 Y N N -16.061 -1.372 -12.285 0.686 -1.629 0.027 C07 7WR 6 7WR C09 C7 C 0 1 Y N N -16.446 -2.072 -11.166 1.594 -0.573 0.019 C09 7WR 7 7WR C11 C8 C 0 1 N N N -15.924 2.177 -10.856 -2.584 0.218 -0.006 C11 7WR 8 7WR O02 O1 O 0 1 N N N -17.058 -2.129 -8.808 2.024 1.771 0.008 O02 7WR 9 7WR O08 O2 O 0 1 N N N -15.873 -2.138 -13.442 1.137 -2.912 0.041 O08 7WR 10 7WR O10 O3 O 0 1 N N N -16.620 -3.450 -11.293 2.929 -0.826 0.028 O10 7WR 11 7WR O12 O4 O 0 1 N N N -15.453 2.893 -11.786 -2.985 1.365 -0.017 O12 7WR 12 7WR O13 O5 O 0 1 N N N -16.276 2.684 -9.743 -3.463 -0.803 -0.003 O13 7WR 13 7WR H1 H1 H 0 1 N N N -18.522 -3.250 -7.898 2.299 3.819 -0.007 H1 7WR 14 7WR H2 H2 H 0 1 N N N -19.097 -1.957 -9.005 0.877 3.230 -0.900 H2 7WR 15 7WR H3 H3 H 0 1 N N N -18.367 -3.455 -9.676 0.867 3.244 0.880 H3 7WR 16 7WR H4 H4 H 0 1 N N N -16.671 0.470 -8.986 -0.577 2.022 -0.009 H4 7WR 17 7WR H5 H5 H 0 1 N N N -15.576 0.568 -13.130 -1.375 -2.195 0.020 H5 7WR 18 7WR H6 H6 H 0 1 N N N -16.052 -3.051 -13.250 1.273 -3.291 -0.839 H6 7WR 19 7WR H7 H7 H 0 1 N N N -16.884 -3.815 -10.457 3.319 -0.910 -0.852 H7 7WR 20 7WR H8 H8 H 0 1 N N N -16.124 3.622 -9.759 -4.403 -0.574 -0.010 H8 7WR 21 # 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 7WR O08 C07 SING N N 1 7WR C07 C06 DOUB Y N 2 7WR C07 C09 SING Y N 3 7WR C06 C05 SING Y N 4 7WR O12 C11 DOUB N N 5 7WR O10 C09 SING N N 6 7WR C09 C03 DOUB Y N 7 7WR C05 C11 SING N N 8 7WR C05 C04 DOUB Y N 9 7WR C11 O13 SING N N 10 7WR C03 C04 SING Y N 11 7WR C03 O02 SING N N 12 7WR C01 O02 SING N N 13 7WR C01 H1 SING N N 14 7WR C01 H2 SING N N 15 7WR C01 H3 SING N N 16 7WR C04 H4 SING N N 17 7WR C06 H5 SING N N 18 7WR O08 H6 SING N N 19 7WR O10 H7 SING N N 20 7WR O13 H8 SING N N 21 # 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 7WR InChI InChI 1.03 "InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)" 7WR InChIKey InChI 1.03 KWCCUYSXAYTNKA-UHFFFAOYSA-N 7WR SMILES_CANONICAL CACTVS 3.385 "COc1cc(cc(O)c1O)C(O)=O" 7WR SMILES CACTVS 3.385 "COc1cc(cc(O)c1O)C(O)=O" 7WR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc(cc(c1O)O)C(=O)O" 7WR SMILES "OpenEye OEToolkits" 2.0.6 "COc1cc(cc(c1O)O)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 7WR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-methoxy-4,5-bis(oxidanyl)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 7WR "Create component" 2017-01-30 RCSB 7WR "Initial release" 2017-05-17 RCSB #