data_GM7 # _chem_comp.id GM7 _chem_comp.name "4-aminobenzene-1,2-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-29 _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 181.145 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GM7 _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 6DJJ _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 GM7 C10 C1 C 0 1 N N N -6.927 -12.175 34.433 -0.810 -1.653 0.092 C10 GM7 1 GM7 C13 C2 C 0 1 Y N N -5.988 -14.413 33.858 1.537 -0.834 0.062 C13 GM7 2 GM7 C02 C3 C 0 1 Y N N -6.090 -15.778 33.651 2.462 0.204 -0.003 C02 GM7 3 GM7 C03 C4 C 0 1 Y N N -7.300 -16.423 33.828 2.029 1.523 -0.100 C03 GM7 4 GM7 C04 C5 C 0 1 Y N N -8.412 -15.686 34.198 0.681 1.813 -0.131 C04 GM7 5 GM7 C05 C6 C 0 1 Y N N -8.320 -14.316 34.385 -0.257 0.784 -0.068 C05 GM7 6 GM7 C06 C7 C 0 1 N N N -9.578 -13.565 34.818 -1.699 1.094 -0.101 C06 GM7 7 GM7 C09 C8 C 0 1 Y N N -7.101 -13.678 34.235 0.177 -0.554 0.030 C09 GM7 8 GM7 N01 N1 N 0 1 N N N -4.914 -16.539 33.262 3.823 -0.078 0.029 N01 GM7 9 GM7 O07 O1 O 0 1 N N N -9.514 -12.737 35.765 -2.225 1.953 0.794 O07 GM7 10 GM7 O08 O2 O 0 1 N N N -10.676 -13.804 34.256 -2.413 0.574 -0.936 O08 GM7 11 GM7 O11 O3 O 0 1 N N N -6.030 -11.761 35.202 -0.395 -2.934 0.060 O11 GM7 12 GM7 O12 O4 O 0 1 N N N -7.650 -11.366 33.813 -1.995 -1.401 0.177 O12 GM7 13 GM7 H1 H1 H 0 1 N N N -5.037 -13.919 33.725 1.877 -1.857 0.132 H1 GM7 14 GM7 H2 H2 H 0 1 N N N -7.377 -17.490 33.679 2.752 2.323 -0.149 H2 GM7 15 GM7 H3 H3 H 0 1 N N N -9.360 -16.183 34.342 0.352 2.839 -0.205 H3 GM7 16 GM7 H4 H4 H 0 1 N N N -4.131 -15.923 33.178 4.469 0.645 -0.016 H4 GM7 17 GM7 H5 H5 H 0 1 N N N -4.721 -17.232 33.957 4.127 -0.996 0.096 H5 GM7 18 GM7 H6 H6 H 0 1 N N N -10.378 -12.381 35.934 -3.174 2.124 0.733 H6 GM7 19 GM7 H7 H7 H 0 1 N N N -6.028 -10.811 35.204 -1.077 -3.618 0.103 H7 GM7 20 # # 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 GM7 N01 C02 SING N N 1 GM7 C02 C03 DOUB Y N 2 GM7 C02 C13 SING Y N 3 GM7 O12 C10 DOUB N N 4 GM7 C03 C04 SING Y N 5 GM7 C13 C09 DOUB Y N 6 GM7 C04 C05 DOUB Y N 7 GM7 C09 C05 SING Y N 8 GM7 C09 C10 SING N N 9 GM7 O08 C06 DOUB N N 10 GM7 C05 C06 SING N N 11 GM7 C10 O11 SING N N 12 GM7 C06 O07 SING N N 13 GM7 C13 H1 SING N N 14 GM7 C03 H2 SING N N 15 GM7 C04 H3 SING N N 16 GM7 N01 H4 SING N N 17 GM7 N01 H5 SING N N 18 GM7 O07 H6 SING N N 19 GM7 O11 H7 SING N N 20 # # 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 GM7 SMILES ACDLabs 12.01 "C(O)(c1cc(ccc1C(O)=O)N)=O" GM7 InChI InChI 1.03 "InChI=1S/C8H7NO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)" GM7 InChIKey InChI 1.03 OXSANYRLJHSQEP-UHFFFAOYSA-N GM7 SMILES_CANONICAL CACTVS 3.385 "Nc1ccc(C(O)=O)c(c1)C(O)=O" GM7 SMILES CACTVS 3.385 "Nc1ccc(C(O)=O)c(c1)C(O)=O" GM7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1N)C(=O)O)C(=O)O" GM7 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1N)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 GM7 "SYSTEMATIC NAME" ACDLabs 12.01 "4-aminobenzene-1,2-dicarboxylic acid" GM7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-azanylphthalic 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 GM7 "Create component" 2018-05-29 RCSB GM7 "Initial release" 2019-05-29 RCSB ##