data_K8G # _chem_comp.id K8G _chem_comp.name "4-nitrobenzene-1,2-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H5 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-08 _chem_comp.pdbx_modified_date 2019-11-08 _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 211.128 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K8G _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 6N0O _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 K8G C13 C1 C 0 1 N N N -9.578 -13.204 34.765 -1.411 -1.657 0.088 C13 K8G 1 K8G C02 C2 C 0 1 N N N -7.140 -11.758 34.107 -2.379 1.066 -0.095 C02 K8G 2 K8G C04 C3 C 0 1 Y N N -7.118 -13.283 34.205 -0.927 0.793 -0.068 C04 K8G 3 K8G C05 C4 C 0 1 Y N N -5.928 -13.960 33.991 -0.015 1.845 -0.124 C05 K8G 4 K8G C06 C5 C 0 1 Y N N -5.897 -15.338 34.079 1.342 1.585 -0.098 C06 K8G 5 K8G C07 C6 C 0 1 Y N N -7.053 -16.032 34.392 1.805 0.284 -0.016 C07 K8G 6 K8G C11 C7 C 0 1 Y N N -8.248 -15.357 34.611 0.915 -0.773 0.041 C11 K8G 7 K8G C12 C8 C 0 1 Y N N -8.281 -13.977 34.506 -0.456 -0.530 0.021 C12 K8G 8 K8G N08 N1 N 1 1 N N N -7.002 -17.477 34.498 3.261 0.021 0.011 N08 K8G 9 K8G O01 O1 O 0 1 N N N -7.816 -11.190 33.200 -3.081 0.535 -0.932 O01 K8G 10 K8G O03 O2 O 0 1 N N N -6.467 -11.091 34.943 -2.925 1.903 0.808 O03 K8G 11 K8G O09 O3 O -1 1 N N N -7.779 -18.135 33.903 3.672 -1.123 0.083 O09 K8G 12 K8G O10 O4 O 0 1 N N N -6.186 -17.971 35.199 4.048 0.949 -0.039 O10 K8G 13 K8G O14 O5 O 0 1 N N N -10.623 -13.413 34.080 -2.602 -1.438 0.183 O14 K8G 14 K8G O15 O6 O 0 1 N N N -9.571 -12.348 35.697 -0.962 -2.925 0.037 O15 K8G 15 K8G H1 H1 H 0 1 N N N -5.028 -13.412 33.756 -0.369 2.863 -0.188 H1 K8G 16 K8G H2 H2 H 0 1 N N N -4.975 -15.872 33.904 2.046 2.403 -0.142 H2 K8G 17 K8G H3 H3 H 0 1 N N N -9.144 -15.905 34.861 1.283 -1.786 0.104 H3 K8G 18 K8G H4 H4 H 0 1 N N N -6.567 -10.164 34.763 -3.879 2.050 0.751 H4 K8G 19 K8G H5 H5 H 0 1 N N N -10.428 -11.942 35.762 -1.624 -3.628 0.084 H5 K8G 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 K8G O01 C02 DOUB N N 1 K8G O09 N08 SING N N 2 K8G C05 C06 DOUB Y N 3 K8G C05 C04 SING Y N 4 K8G C06 C07 SING Y N 5 K8G O14 C13 DOUB N N 6 K8G C02 C04 SING N N 7 K8G C02 O03 SING N N 8 K8G C04 C12 DOUB Y N 9 K8G C07 N08 SING N N 10 K8G C07 C11 DOUB Y N 11 K8G N08 O10 DOUB N N 12 K8G C12 C11 SING Y N 13 K8G C12 C13 SING N N 14 K8G C13 O15 SING N N 15 K8G C05 H1 SING N N 16 K8G C06 H2 SING N N 17 K8G C11 H3 SING N N 18 K8G O03 H4 SING N N 19 K8G O15 H5 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 K8G SMILES ACDLabs 12.01 "C(O)(c1c(C(O)=O)ccc([N+](=O)[O-])c1)=O" K8G InChI InChI 1.03 "InChI=1S/C8H5NO6/c10-7(11)5-2-1-4(9(14)15)3-6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)" K8G InChIKey InChI 1.03 SLBQXWXKPNIVSQ-UHFFFAOYSA-N K8G SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(cc1C(O)=O)[N+]([O-])=O" K8G SMILES CACTVS 3.385 "OC(=O)c1ccc(cc1C(O)=O)[N+]([O-])=O" K8G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1[N+](=O)[O-])C(=O)O)C(=O)O" K8G SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1[N+](=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 K8G "SYSTEMATIC NAME" ACDLabs 12.01 "4-nitrobenzene-1,2-dicarboxylic acid" K8G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-nitrophthalic 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 K8G "Create component" 2018-11-08 RCSB K8G "Initial release" 2019-11-13 RCSB ##