data_GJS # _chem_comp.id GJS _chem_comp.name "4-hydroxybenzene-1,2-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H6 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-24 _chem_comp.pdbx_modified_date 2019-05-24 _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 182.130 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GJS _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 6DIH _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 GJS C10 C1 C 0 1 Y N N -8.284 -14.232 34.688 -0.162 -0.555 -0.021 C10 GJS 1 GJS C02 C2 C 0 1 N N N -6.962 -12.069 34.829 1.713 1.095 0.097 C02 GJS 2 GJS C04 C3 C 0 1 Y N N -7.070 -13.569 34.556 0.271 0.783 0.071 C04 GJS 3 GJS C05 C4 C 0 1 Y N N -5.930 -14.258 34.157 -0.669 1.810 0.138 C05 GJS 4 GJS C06 C5 C 0 1 Y N N -6.002 -15.624 33.906 -2.017 1.517 0.113 C06 GJS 5 GJS C07 C6 C 0 1 Y N N -7.209 -16.290 34.053 -2.447 0.199 0.022 C07 GJS 6 GJS C09 C7 C 0 1 Y N N -8.346 -15.595 34.444 -1.523 -0.836 -0.051 C09 GJS 7 GJS C11 C8 C 0 1 N N N -9.552 -13.484 35.133 0.826 -1.653 -0.092 C11 GJS 8 GJS O01 O1 O 0 1 N N N -7.634 -11.249 34.164 2.432 0.578 0.929 O01 GJS 9 GJS O03 O2 O 0 1 N N N -6.187 -11.662 35.725 2.233 1.954 -0.802 O03 GJS 10 GJS O08 O3 O 0 1 N N N -7.287 -17.668 33.796 -3.775 -0.078 -0.001 O08 GJS 11 GJS O12 O4 O 0 1 N N N -9.488 -12.699 36.104 0.412 -2.934 -0.061 O12 GJS 12 GJS O13 O5 O 0 1 N N N -10.661 -13.647 34.554 2.010 -1.399 -0.179 O13 GJS 13 GJS H1 H1 H 0 1 N N N -4.992 -13.734 34.042 -0.341 2.837 0.208 H1 GJS 14 GJS H2 H2 H 0 1 N N N -5.120 -16.165 33.597 -2.742 2.315 0.170 H2 GJS 15 GJS H3 H3 H 0 1 N N N -9.283 -16.119 34.559 -1.862 -1.859 -0.121 H3 GJS 16 GJS H4 H4 H 0 1 N N N -6.226 -10.714 35.772 3.183 2.127 -0.746 H4 GJS 17 GJS H5 H5 H 0 1 N N N -8.176 -17.968 33.942 -4.157 -0.099 -0.889 H5 GJS 18 GJS H6 H6 H 0 1 N N N -10.345 -12.322 36.264 1.095 -3.617 -0.110 H6 GJS 19 # # 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 GJS O08 C07 SING N N 1 GJS C06 C07 DOUB Y N 2 GJS C06 C05 SING Y N 3 GJS C07 C09 SING Y N 4 GJS C05 C04 DOUB Y N 5 GJS O01 C02 DOUB N N 6 GJS C09 C10 DOUB Y N 7 GJS O13 C11 DOUB N N 8 GJS C04 C10 SING Y N 9 GJS C04 C02 SING N N 10 GJS C10 C11 SING N N 11 GJS C02 O03 SING N N 12 GJS C11 O12 SING N N 13 GJS C05 H1 SING N N 14 GJS C06 H2 SING N N 15 GJS C09 H3 SING N N 16 GJS O03 H4 SING N N 17 GJS O08 H5 SING N N 18 GJS O12 H6 SING N N 19 # # 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 GJS SMILES ACDLabs 12.01 "c1(C(O)=O)c(C(O)=O)ccc(c1)O" GJS InChI InChI 1.03 "InChI=1S/C8H6O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H,(H,10,11)(H,12,13)" GJS InChIKey InChI 1.03 MWRVRCAFWBBXTL-UHFFFAOYSA-N GJS SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(O)cc1C(O)=O" GJS SMILES CACTVS 3.385 "OC(=O)c1ccc(O)cc1C(O)=O" GJS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1O)C(=O)O)C(=O)O" GJS SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1O)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 GJS "SYSTEMATIC NAME" ACDLabs 12.01 "4-hydroxybenzene-1,2-dicarboxylic acid" GJS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-oxidanylphthalic 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 GJS "Create component" 2018-05-24 RCSB GJS "Initial release" 2019-05-29 RCSB ##