data_6VP # _chem_comp.id 6VP _chem_comp.name 5-nitro-2-oxidanyl-benzenecarbonitrile _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H4 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 2-hydroxy-5-nitrobenzonitrile _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-05 _chem_comp.pdbx_modified_date 2021-03-01 _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 164.118 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6VP _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 5D2T _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 6VP NAA N1 N 0 1 N N N -13.096 -19.155 -11.036 -3.154 -2.101 -0.005 NAA 6VP 1 6VP CAE C1 C 0 1 N N N -12.818 -19.651 -10.050 -2.309 -1.341 -0.005 CAE 6VP 2 6VP CAJ C2 C 0 1 Y N N -12.468 -20.274 -8.811 -1.245 -0.383 -0.005 CAJ 6VP 3 6VP CAH C3 C 0 1 Y N N -12.717 -19.628 -7.606 0.085 -0.811 -0.001 CAH 6VP 4 6VP CAI C4 C 0 1 Y N N -11.876 -21.531 -8.801 -1.531 0.989 -0.016 CAI 6VP 5 6VP OAB O1 O 0 1 N N N -11.659 -22.111 -10.012 -2.819 1.416 -0.026 OAB 6VP 6 6VP CAF C5 C 0 1 Y N N -11.529 -22.152 -7.609 -0.493 1.908 -0.017 CAF 6VP 7 6VP CAG C6 C 0 1 Y N N -11.781 -21.501 -6.407 0.817 1.471 -0.007 CAG 6VP 8 6VP CAK C7 C 0 1 Y N N -12.373 -20.242 -6.406 1.105 0.116 -0.001 CAK 6VP 9 6VP NAL N2 N 1 1 N N N -12.611 -19.623 -5.253 2.513 -0.338 0.004 NAL 6VP 10 6VP OAD O2 O 0 1 N N N -13.188 -18.282 -5.242 2.769 -1.529 0.010 OAD 6VP 11 6VP OAC O3 O -1 1 N N N -12.298 -20.278 -3.986 3.417 0.479 0.004 OAC 6VP 12 6VP H1 H1 H 0 1 N N N -13.177 -18.651 -7.601 0.314 -1.866 0.004 H1 6VP 13 6VP H2 H2 H 0 1 N N N -11.253 -22.961 -9.888 -3.197 1.546 0.855 H2 6VP 14 6VP H3 H3 H 0 1 N N N -11.069 -23.129 -7.615 -0.709 2.966 -0.025 H3 6VP 15 6VP H4 H4 H 0 1 N N N -11.517 -21.973 -5.472 1.623 2.191 -0.008 H4 6VP 16 # # 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 6VP NAA CAE TRIP N N 1 6VP CAE CAJ SING N N 2 6VP OAB CAI SING N N 3 6VP CAJ CAI DOUB Y N 4 6VP CAJ CAH SING Y N 5 6VP CAI CAF SING Y N 6 6VP CAF CAG DOUB Y N 7 6VP CAH CAK DOUB Y N 8 6VP CAG CAK SING Y N 9 6VP CAK NAL SING N N 10 6VP NAL OAD DOUB N N 11 6VP NAL OAC SING N N 12 6VP CAH H1 SING N N 13 6VP OAB H2 SING N N 14 6VP CAF H3 SING N N 15 6VP CAG H4 SING N N 16 # # 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 6VP InChI InChI 1.03 "InChI=1S/C7H4N2O3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H" 6VP InChIKey InChI 1.03 MPQNPFJBRPRBFF-UHFFFAOYSA-N 6VP SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1C#N)[N+]([O-])=O" 6VP SMILES CACTVS 3.385 "Oc1ccc(cc1C#N)[N+]([O-])=O" 6VP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(c(cc1[N+](=O)[O-])C#N)O" 6VP SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(c(cc1[N+](=O)[O-])C#N)O" # _pdbx_chem_comp_identifier.comp_id 6VP _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-benzenecarbonitrile # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6VP "Create component" 2016-07-05 RCSB 6VP "Initial release" 2016-09-07 RCSB 6VP "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6VP _pdbx_chem_comp_synonyms.name 2-hydroxy-5-nitrobenzonitrile _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##