data_6R7 # _chem_comp.id 6R7 _chem_comp.name "5-nitrosalicylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H5 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-nitro-2-oxidanyl-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 183.118 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6R7 _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 5K8O _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 6R7 OAA O1 O 0 1 N N N 34.236 77.427 -100.910 -3.294 -0.521 -0.011 OAA 6R7 1 6R7 CAB C1 C 0 1 N N N 34.354 78.515 -100.307 -2.177 -0.998 -0.003 CAB 6R7 2 6R7 OAC O2 O 0 1 N N N 33.575 79.468 -100.543 -2.015 -2.336 0.003 OAC 6R7 3 6R7 CAD C2 C 0 1 Y N N 35.369 78.658 -99.380 -0.998 -0.114 -0.004 CAD 6R7 4 6R7 CAE C3 C 0 1 Y N N 35.522 79.854 -98.709 0.290 -0.658 0.000 CAE 6R7 5 6R7 CAF C4 C 0 1 Y N N 36.547 79.994 -97.794 1.387 0.174 -0.001 CAF 6R7 6 6R7 NAK N1 N 1 1 N N N 36.675 81.154 -97.154 2.750 -0.404 0.004 NAK 6R7 7 6R7 OAM O3 O 0 1 N N N 37.698 81.333 -96.355 2.899 -1.612 0.009 OAM 6R7 8 6R7 OAL O4 O -1 1 N N N 35.807 82.134 -97.418 3.723 0.330 0.002 OAL 6R7 9 6R7 CAG C5 C 0 1 Y N N 37.409 78.930 -97.545 1.222 1.550 -0.007 CAG 6R7 10 6R7 CAH C6 C 0 1 Y N N 37.258 77.720 -98.211 -0.044 2.101 -0.012 CAH 6R7 11 6R7 CAI C7 C 0 1 Y N N 36.229 77.599 -99.128 -1.161 1.278 -0.016 CAI 6R7 12 6R7 OAJ O5 O 0 1 N N N 36.005 76.453 -99.826 -2.405 1.819 -0.026 OAJ 6R7 13 6R7 H1 H1 H 0 1 N N N 32.947 79.207 -101.207 -2.818 -2.875 -0.000 H1 6R7 14 6R7 H2 H2 H 0 1 N N N 34.845 80.674 -98.898 0.424 -1.730 0.005 H2 6R7 15 6R7 H3 H3 H 0 1 N N N 38.205 79.046 -96.825 2.088 2.195 -0.008 H3 6R7 16 6R7 H4 H4 H 0 1 N N N 37.927 76.895 -98.018 -0.165 3.174 -0.016 H4 6R7 17 6R7 H5 H5 H 0 1 N N N 35.263 76.575 -100.407 -2.770 1.982 0.854 H5 6R7 18 # # 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 6R7 OAA CAB DOUB N N 1 6R7 OAC CAB SING N N 2 6R7 CAB CAD SING N N 3 6R7 OAJ CAI SING N N 4 6R7 CAD CAI DOUB Y N 5 6R7 CAD CAE SING Y N 6 6R7 CAI CAH SING Y N 7 6R7 CAE CAF DOUB Y N 8 6R7 CAH CAG DOUB Y N 9 6R7 CAF CAG SING Y N 10 6R7 CAF NAK SING N N 11 6R7 OAL NAK SING N N 12 6R7 NAK OAM DOUB N N 13 6R7 OAC H1 SING N N 14 6R7 CAE H2 SING N N 15 6R7 CAG H3 SING N N 16 6R7 CAH H4 SING N N 17 6R7 OAJ H5 SING N N 18 # # 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 6R7 InChI InChI 1.03 "InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)" 6R7 InChIKey InChI 1.03 PPDRLQLKHRZIJC-UHFFFAOYSA-N 6R7 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cc(ccc1O)[N+]([O-])=O" 6R7 SMILES CACTVS 3.385 "OC(=O)c1cc(ccc1O)[N+]([O-])=O" 6R7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(c(cc1[N+](=O)[O-])C(=O)O)O" 6R7 SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(c(cc1[N+](=O)[O-])C(=O)O)O" # _pdbx_chem_comp_identifier.comp_id 6R7 _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 "5-nitro-2-oxidanyl-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 6R7 "Create component" 2016-05-31 RCSB 6R7 "Modify synonyms" 2016-06-01 RCSB 6R7 "Initial release" 2016-10-05 RCSB 6R7 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6R7 _pdbx_chem_comp_synonyms.name "5-nitro-2-oxidanyl-benzoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##