data_GOG # _chem_comp.id GOG _chem_comp.name "3-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 2018-05-30 _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 GOG _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 6DJI _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 GOG C10 C1 C 0 1 Y N N 8.151 -14.130 -34.572 0.488 -0.160 -0.014 C10 GOG 1 GOG C02 C2 C 0 1 N N N 6.823 -11.949 -34.829 -1.977 0.275 -0.018 C02 GOG 2 GOG C04 C3 C 0 1 Y N N 6.948 -13.430 -34.465 -0.581 0.759 -0.000 C04 GOG 3 GOG C05 C4 C 0 1 Y N N 5.815 -14.078 -34.004 -0.314 2.124 0.031 C05 GOG 4 GOG C06 C5 C 0 1 Y N N 5.857 -15.415 -33.659 0.994 2.576 0.048 C06 GOG 5 GOG C07 C6 C 0 1 Y N N 7.044 -16.112 -33.775 2.045 1.681 0.034 C07 GOG 6 GOG C08 C7 C 0 1 Y N N 8.189 -15.470 -34.226 1.803 0.313 0.003 C08 GOG 7 GOG C11 C8 C 0 1 N N N 9.444 -13.480 -35.074 0.220 -1.610 -0.041 C11 GOG 8 GOG O01 O1 O 0 1 N N N 7.408 -11.077 -34.135 -2.996 1.156 -0.004 O01 GOG 9 GOG O03 O2 O 0 1 N N N 6.140 -11.607 -35.829 -2.207 -0.918 -0.045 O03 GOG 10 GOG O09 O3 O 0 1 N N N 9.389 -16.187 -34.336 2.841 -0.560 -0.010 O09 GOG 11 GOG O12 O4 O 0 1 N N N 9.437 -12.405 -35.731 0.112 -2.188 -1.104 O12 GOG 12 GOG O13 O5 O 0 1 N N N 10.536 -14.058 -34.839 0.095 -2.294 1.113 O13 GOG 13 GOG H1 H1 H 0 1 N N N 4.888 -13.532 -33.913 -1.129 2.832 0.041 H1 GOG 14 GOG H2 H2 H 0 1 N N N 4.968 -15.912 -33.301 1.193 3.637 0.072 H2 GOG 15 GOG H3 H3 H 0 1 N N N 7.081 -17.159 -33.514 3.062 2.047 0.048 H3 GOG 16 GOG H4 H4 H 0 1 N N N 7.235 -10.216 -34.496 -3.892 0.792 -0.017 H4 GOG 17 GOG H5 H5 H 0 1 N N N 9.248 -17.086 -34.062 3.146 -0.795 -0.897 H5 GOG 18 GOG H6 H6 H 0 1 N N N 11.248 -13.559 -35.222 -0.080 -3.242 1.045 H6 GOG 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 GOG O03 C02 DOUB N N 1 GOG O12 C11 DOUB N N 2 GOG C11 O13 SING N N 3 GOG C11 C10 SING N N 4 GOG C02 C04 SING N N 5 GOG C02 O01 SING N N 6 GOG C10 C04 DOUB Y N 7 GOG C10 C08 SING Y N 8 GOG C04 C05 SING Y N 9 GOG O09 C08 SING N N 10 GOG C08 C07 DOUB Y N 11 GOG C05 C06 DOUB Y N 12 GOG C07 C06 SING Y N 13 GOG C05 H1 SING N N 14 GOG C06 H2 SING N N 15 GOG C07 H3 SING N N 16 GOG O01 H4 SING N N 17 GOG O09 H5 SING N N 18 GOG O13 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 GOG SMILES ACDLabs 12.01 "c1(c(C(O)=O)cccc1O)C(O)=O" GOG InChI InChI 1.03 "InChI=1S/C8H6O5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H,(H,10,11)(H,12,13)" GOG InChIKey InChI 1.03 MNUOZFHYBCRUOD-UHFFFAOYSA-N GOG SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(O)c1C(O)=O" GOG SMILES CACTVS 3.385 "OC(=O)c1cccc(O)c1C(O)=O" GOG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)O)C(=O)O)C(=O)O" GOG SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)O)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 GOG "SYSTEMATIC NAME" ACDLabs 12.01 "3-hydroxybenzene-1,2-dicarboxylic acid" GOG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-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 GOG "Create component" 2018-05-30 RCSB GOG "Initial release" 2019-05-29 RCSB ##