data_GHM # _chem_comp.id GHM _chem_comp.name "benzene-1,2,4-tricarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H6 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-22 _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 210.140 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GHM _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 6DHU _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 GHM C4 C1 C 0 1 Y N N 6.115 -14.319 -33.954 -0.012 1.834 0.124 C4 GHM 1 GHM C5 C2 C 0 1 Y N N 7.205 -13.580 -34.393 0.912 0.795 0.065 C5 GHM 2 GHM C6 C3 C 0 1 N N N 7.050 -12.072 -34.609 2.362 1.090 0.093 C6 GHM 3 GHM C7 C4 C 0 1 Y N N 8.415 -14.215 -34.636 0.465 -0.537 -0.021 C7 GHM 4 GHM C8 C5 C 0 1 N N N 9.636 -13.430 -35.120 1.441 -1.645 -0.083 C8 GHM 5 GHM C9 C6 C 0 1 Y N N 8.529 -15.579 -34.448 -0.899 -0.807 -0.046 C9 GHM 6 GHM C3 C7 C 0 1 Y N N 6.230 -15.688 -33.762 -1.366 1.561 0.099 C3 GHM 7 GHM C1 C8 C 0 1 N N N 7.601 -17.811 -33.808 -3.267 -0.041 -0.013 C1 GHM 8 GHM C2 C9 C 0 1 Y N N 7.442 -16.311 -34.012 -1.816 0.243 0.014 C2 GHM 9 GHM O1 O1 O 0 1 N N N 8.524 -18.421 -34.412 -3.660 -1.188 -0.087 O1 GHM 10 GHM O2 O2 O 0 1 N N N 6.815 -18.422 -33.037 -4.153 0.971 0.044 O2 GHM 11 GHM O3 O3 O 0 1 N N N 6.302 -11.658 -35.526 3.072 0.567 0.928 O3 GHM 12 GHM O4 O4 O 0 1 N N N 7.660 -11.253 -33.878 2.894 1.939 -0.807 O4 GHM 13 GHM O5 O5 O 0 1 N N N 9.507 -12.584 -36.034 2.628 -1.404 -0.176 O5 GHM 14 GHM O6 O6 O 0 1 N N N 10.769 -13.615 -34.600 1.015 -2.922 -0.038 O6 GHM 15 GHM H1 H1 H 0 1 N N N 5.174 -13.826 -33.761 0.330 2.856 0.195 H1 GHM 16 GHM H2 H2 H 0 1 N N N 9.469 -16.073 -34.642 -1.248 -1.827 -0.113 H2 GHM 17 GHM H3 H3 H 0 1 N N N 5.382 -16.263 -33.421 -2.079 2.371 0.149 H3 GHM 18 GHM H4 H4 H 0 1 N N N 7.046 -19.343 -33.014 -5.091 0.736 0.024 H4 GHM 19 GHM H5 H5 H 0 1 N N N 7.448 -10.367 -34.149 3.846 2.100 -0.749 H5 GHM 20 GHM H6 H6 H 0 1 N N N 11.404 -13.041 -35.011 1.691 -3.612 -0.082 H6 GHM 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 GHM O5 C8 DOUB N N 1 GHM O3 C6 DOUB N N 2 GHM C8 C7 SING N N 3 GHM C8 O6 SING N N 4 GHM C7 C9 DOUB Y N 5 GHM C7 C5 SING Y N 6 GHM C6 C5 SING N N 7 GHM C6 O4 SING N N 8 GHM C9 C2 SING Y N 9 GHM O1 C1 DOUB N N 10 GHM C5 C4 DOUB Y N 11 GHM C2 C1 SING N N 12 GHM C2 C3 DOUB Y N 13 GHM C4 C3 SING Y N 14 GHM C1 O2 SING N N 15 GHM C4 H1 SING N N 16 GHM C9 H2 SING N N 17 GHM C3 H3 SING N N 18 GHM O2 H4 SING N N 19 GHM O4 H5 SING N N 20 GHM O6 H6 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 GHM SMILES ACDLabs 12.01 "c1cc(cc(c1C(O)=O)C(O)=O)C(O)=O" GHM InChI InChI 1.03 "InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)" GHM InChIKey InChI 1.03 ARCGXLSVLAOJQL-UHFFFAOYSA-N GHM SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(C(O)=O)c(c1)C(O)=O" GHM SMILES CACTVS 3.385 "OC(=O)c1ccc(C(O)=O)c(c1)C(O)=O" GHM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1C(=O)O)C(=O)O)C(=O)O" GHM SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1C(=O)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 GHM "SYSTEMATIC NAME" ACDLabs 12.01 "benzene-1,2,4-tricarboxylic acid" GHM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "benzene-1,2,4-tricarboxylic 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 GHM "Create component" 2018-05-22 RCSB GHM "Initial release" 2019-05-29 RCSB ##