data_3GQ # _chem_comp.id 3GQ _chem_comp.name "benzene-1,2,3-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 2014-08-19 _chem_comp.pdbx_modified_date 2014-12-05 _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 3GQ _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 4R3N _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 3GQ OAC OAC O 0 1 N N N -4.351 4.547 4.595 0.001 -2.188 1.107 OAC 3GQ 1 3GQ CAL CAL C 0 1 N N N -3.736 4.405 3.541 0.000 -1.492 -0.045 CAL 3GQ 2 3GQ OAF OAF O 0 1 N N N -3.433 5.432 2.881 -0.001 -2.078 -1.109 OAF 3GQ 3 3GQ CAO CAO C 0 1 Y N N -3.387 3.120 3.104 -0.000 -0.012 -0.016 CAO 3GQ 4 3GQ CAM CAM C 0 1 Y N N -2.222 2.504 3.585 -1.213 0.695 -0.001 CAM 3GQ 5 3GQ CAJ CAJ C 0 1 N N N -1.402 3.127 4.514 -2.498 -0.036 -0.014 CAJ 3GQ 6 3GQ OAD OAD O 0 1 N N N -0.680 4.080 4.224 -2.507 -1.250 -0.038 OAD 3GQ 7 3GQ OAA OAA O 0 1 N N N -1.447 2.774 5.704 -3.660 0.646 0.000 OAA 3GQ 8 3GQ CAH CAH C 0 1 Y N N -1.881 1.223 3.171 -1.200 2.090 0.027 CAH 3GQ 9 3GQ CAG CAG C 0 1 Y N N -2.687 0.567 2.258 -0.000 2.775 0.039 CAG 3GQ 10 3GQ CAI CAI C 0 1 Y N N -3.851 1.152 1.756 1.200 2.090 0.024 CAI 3GQ 11 3GQ CAN CAN C 0 1 Y N N -4.206 2.444 2.194 1.213 0.695 0.003 CAN 3GQ 12 3GQ CAK CAK C 0 1 N N N -5.384 3.041 1.696 2.498 -0.036 -0.012 CAK 3GQ 13 3GQ OAE OAE O 0 1 N N N -6.004 3.911 2.375 3.660 0.646 -0.006 OAE 3GQ 14 3GQ OAB OAB O 0 1 N N N -5.840 2.688 0.579 2.507 -1.250 -0.031 OAB 3GQ 15 3GQ H1 H1 H 0 1 N N N -4.507 5.471 4.749 0.001 -3.153 1.037 H1 3GQ 16 3GQ H2 H2 H 0 1 N N N -0.881 3.334 6.222 -4.475 0.124 -0.009 H2 3GQ 17 3GQ H3 H3 H 0 1 N N N -0.994 0.743 3.558 -2.132 2.636 0.038 H3 3GQ 18 3GQ H4 H4 H 0 1 N N N -2.409 -0.422 1.925 -0.000 3.855 0.061 H4 3GQ 19 3GQ H5 H5 H 0 1 N N N -4.469 0.624 1.045 2.132 2.636 0.039 H5 3GQ 20 3GQ H6 H6 H 0 1 N N N -6.780 4.188 1.903 4.475 0.125 -0.017 H6 3GQ 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 3GQ OAB CAK DOUB N N 1 3GQ CAK CAN SING N N 2 3GQ CAK OAE SING N N 3 3GQ CAI CAN DOUB Y N 4 3GQ CAI CAG SING Y N 5 3GQ CAN CAO SING Y N 6 3GQ CAG CAH DOUB Y N 7 3GQ OAF CAL DOUB N N 8 3GQ CAO CAL SING N N 9 3GQ CAO CAM DOUB Y N 10 3GQ CAH CAM SING Y N 11 3GQ CAL OAC SING N N 12 3GQ CAM CAJ SING N N 13 3GQ OAD CAJ DOUB N N 14 3GQ CAJ OAA SING N N 15 3GQ OAC H1 SING N N 16 3GQ OAA H2 SING N N 17 3GQ CAH H3 SING N N 18 3GQ CAG H4 SING N N 19 3GQ CAI H5 SING N N 20 3GQ OAE 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 3GQ SMILES ACDLabs 12.01 "O=C(O)c1cccc(C(=O)O)c1C(=O)O" 3GQ InChI InChI 1.03 "InChI=1S/C9H6O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)" 3GQ InChIKey InChI 1.03 UJMDYLWCYJJYMO-UHFFFAOYSA-N 3GQ SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(C(O)=O)c1C(O)=O" 3GQ SMILES CACTVS 3.385 "OC(=O)c1cccc(C(O)=O)c1C(O)=O" 3GQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)C(=O)O)C(=O)O)C(=O)O" 3GQ SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)C(=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 3GQ "SYSTEMATIC NAME" ACDLabs 12.01 "benzene-1,2,3-tricarboxylic acid" 3GQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "benzene-1,2,3-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 3GQ "Create component" 2014-08-19 RCSB 3GQ "Initial release" 2014-12-10 RCSB #