data_8G0 # _chem_comp.id 8G0 _chem_comp.name "benzene-1,3-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-30 _chem_comp.pdbx_modified_date 2018-03-16 _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 166.131 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8G0 _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 5XW0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 8G0 O01 O1 O 0 1 N N N -5.302 17.933 101.422 -3.651 -0.109 0.000 O01 8G0 1 8G0 C02 C1 C 0 1 N N N -4.676 18.801 100.761 -2.487 0.569 0.001 C02 8G0 2 8G0 O03 O2 O 0 1 N N N -3.664 18.522 100.039 -2.492 1.783 0.001 O03 8G0 3 8G0 C04 C2 C 0 1 Y N N -5.165 20.228 100.800 -1.205 -0.165 0.001 C04 8G0 4 8G0 C05 C3 C 0 1 Y N N -4.272 21.267 101.075 -1.198 -1.562 0.001 C05 8G0 5 8G0 C06 C4 C 0 1 Y N N -4.725 22.590 101.079 0.000 -2.250 0.000 C06 8G0 6 8G0 C07 C5 C 0 1 Y N N -6.047 22.853 100.815 1.198 -1.562 -0.000 C07 8G0 7 8G0 C08 C6 C 0 1 Y N N -6.933 21.826 100.540 1.205 -0.165 0.000 C08 8G0 8 8G0 C09 C7 C 0 1 N N N -8.365 22.180 100.212 2.487 0.569 0.001 C09 8G0 9 8G0 O10 O3 O 0 1 N N N -9.061 21.371 99.572 2.492 1.783 0.001 O10 8G0 10 8G0 O11 O4 O 0 1 N N N -8.854 23.287 100.545 3.651 -0.109 0.000 O11 8G0 11 8G0 C12 C8 C 0 1 Y N N -6.499 20.495 100.536 -0.000 0.535 -0.005 C12 8G0 12 8G0 H1 H1 H 0 1 N N N -4.901 17.082 101.288 -4.464 0.414 0.000 H1 8G0 13 8G0 H2 H2 H 0 1 N N N -3.235 21.049 101.284 -2.131 -2.106 0.001 H2 8G0 14 8G0 H3 H3 H 0 1 N N N -4.041 23.399 101.288 0.000 -3.329 0.000 H3 8G0 15 8G0 H4 H4 H 0 1 N N N -6.399 23.874 100.822 2.131 -2.106 -0.001 H4 8G0 16 8G0 H5 H5 H 0 1 N N N -9.750 23.344 100.234 4.464 0.414 0.000 H5 8G0 17 8G0 H6 H6 H 0 1 N N N -7.191 19.691 100.331 -0.000 1.615 -0.005 H6 8G0 18 # 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 8G0 O10 C09 DOUB N N 1 8G0 O03 C02 DOUB N N 2 8G0 C09 C08 SING N N 3 8G0 C09 O11 SING N N 4 8G0 C12 C08 DOUB Y N 5 8G0 C12 C04 SING Y N 6 8G0 C08 C07 SING Y N 7 8G0 C02 C04 SING N N 8 8G0 C02 O01 SING N N 9 8G0 C04 C05 DOUB Y N 10 8G0 C07 C06 DOUB Y N 11 8G0 C05 C06 SING Y N 12 8G0 O01 H1 SING N N 13 8G0 C05 H2 SING N N 14 8G0 C06 H3 SING N N 15 8G0 C07 H4 SING N N 16 8G0 O11 H5 SING N N 17 8G0 C12 H6 SING N N 18 # 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 8G0 InChI InChI 1.03 "InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)" 8G0 InChIKey InChI 1.03 QQVIHTHCMHWDBS-UHFFFAOYSA-N 8G0 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(c1)C(O)=O" 8G0 SMILES CACTVS 3.385 "OC(=O)c1cccc(c1)C(O)=O" 8G0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)O)C(=O)O" 8G0 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)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 8G0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "benzene-1,3-dicarboxylic 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 8G0 "Create component" 2017-06-30 PDBJ 8G0 "Initial release" 2018-03-21 RCSB #