data_6R6 # _chem_comp.id 6R6 _chem_comp.name "5-nitroanthranilic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H6 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-azanyl-5-nitro-benzoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-31 _chem_comp.pdbx_modified_date 2020-06-17 _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 182.134 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6R6 _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 5K8N _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 6R6 C01 C1 C 0 1 Y N N 65.223 100.264 -70.539 1.220 1.554 0.017 C01 6R6 1 6R6 C02 C2 C 0 1 Y N N 65.138 100.830 -69.281 -0.043 2.110 0.023 C02 6R6 2 6R6 C03 C3 C 0 1 Y N N 66.174 101.608 -68.815 -1.165 1.291 0.015 C03 6R6 3 6R6 C04 C4 C 0 1 Y N N 67.298 101.827 -69.603 -1.006 -0.104 -0.001 C04 6R6 4 6R6 C05 C5 C 0 1 Y N N 67.382 101.258 -70.861 0.280 -0.652 -0.007 C05 6R6 5 6R6 C06 C6 C 0 1 Y N N 66.338 100.480 -71.321 1.380 0.177 -0.004 C06 6R6 6 6R6 N07 N1 N 1 1 N N N 66.395 99.871 -72.623 2.741 -0.405 -0.012 N07 6R6 7 6R6 O08 O1 O 0 1 N N N 65.963 98.794 -72.730 2.885 -1.615 -0.021 O08 6R6 8 6R6 O09 O2 O -1 1 N N N 66.944 100.523 -73.736 3.716 0.325 -0.009 O09 6R6 9 6R6 C10 C7 C 0 1 N N N 68.454 102.686 -69.097 -2.187 -0.984 -0.009 C10 6R6 10 6R6 O11 O3 O 0 1 N N N 68.518 102.933 -67.865 -2.033 -2.319 0.096 O11 6R6 11 6R6 O12 O4 O 0 1 N N N 69.328 103.138 -69.897 -3.300 -0.507 -0.112 O12 6R6 12 6R6 N13 N2 N 0 1 N N N 66.057 102.171 -67.490 -2.436 1.848 0.022 N13 6R6 13 6R6 H1 H1 H 0 1 N N N 64.415 99.651 -70.910 2.089 2.195 0.024 H1 6R6 14 6R6 H2 H2 H 0 1 N N N 64.265 100.663 -68.668 -0.159 3.184 0.036 H2 6R6 15 6R6 H3 H3 H 0 1 N N N 68.254 101.420 -71.477 0.411 -1.724 -0.019 H3 6R6 16 6R6 H4 H4 H 0 1 N N N 69.280 103.472 -67.689 -2.837 -2.856 0.085 H4 6R6 17 6R6 H5 H5 H 0 1 N N N 65.182 101.901 -67.088 -2.545 2.808 0.115 H5 6R6 18 6R6 H6 H6 H 0 1 N N N 66.805 101.834 -66.918 -3.216 1.278 -0.065 H6 6R6 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 6R6 O09 N07 SING N N 1 6R6 O08 N07 DOUB N N 2 6R6 N07 C06 SING N N 3 6R6 C06 C05 DOUB Y N 4 6R6 C06 C01 SING Y N 5 6R6 C05 C04 SING Y N 6 6R6 C01 C02 DOUB Y N 7 6R6 O12 C10 DOUB N N 8 6R6 C04 C10 SING N N 9 6R6 C04 C03 DOUB Y N 10 6R6 C02 C03 SING Y N 11 6R6 C10 O11 SING N N 12 6R6 C03 N13 SING N N 13 6R6 C01 H1 SING N N 14 6R6 C02 H2 SING N N 15 6R6 C05 H3 SING N N 16 6R6 O11 H4 SING N N 17 6R6 N13 H5 SING N N 18 6R6 N13 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 6R6 InChI InChI 1.03 "InChI=1S/C7H6N2O4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,8H2,(H,10,11)" 6R6 InChIKey InChI 1.03 RUCHWTKMOWXHLU-UHFFFAOYSA-N 6R6 SMILES_CANONICAL CACTVS 3.385 "Nc1ccc(cc1C(O)=O)[N+]([O-])=O" 6R6 SMILES CACTVS 3.385 "Nc1ccc(cc1C(O)=O)[N+]([O-])=O" 6R6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(c(cc1[N+](=O)[O-])C(=O)O)N" 6R6 SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(c(cc1[N+](=O)[O-])C(=O)O)N" # _pdbx_chem_comp_identifier.comp_id 6R6 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "2-azanyl-5-nitro-benzoic 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 6R6 "Create component" 2016-05-31 RCSB 6R6 "Modify synonyms" 2016-06-01 RCSB 6R6 "Initial release" 2016-10-05 RCSB 6R6 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6R6 _pdbx_chem_comp_synonyms.name "2-azanyl-5-nitro-benzoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##