data_CNI # _chem_comp.id CNI _chem_comp.name 7-nitro-2,3-dioxo-2,3-dihydroquinoxaline-6-carbonitrile _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H2 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 230.137 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CNI _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 3B7D _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 CNI C1 C1 C 0 1 N N N -29.956 11.758 -37.406 3.108 0.800 0.006 C1 CNI 1 CNI C2 C2 C 0 1 N N N -29.577 11.267 -38.758 3.199 -0.693 -0.001 C2 CNI 2 CNI C3 C3 C 0 1 N N N -30.256 13.906 -38.319 0.805 0.654 -0.009 C3 CNI 3 CNI C4 C4 C 0 1 N N N -29.899 13.442 -39.590 0.894 -0.828 -0.006 C4 CNI 4 CNI C5 C5 C 0 1 N N N -30.592 15.249 -38.137 -0.517 1.282 -0.007 C5 CNI 5 CNI C6 C6 C 0 1 N N N -29.884 14.318 -40.671 -0.300 -1.588 -0.001 C6 CNI 6 CNI C8 C8 C 0 1 N N N -30.219 15.656 -40.483 -1.520 -0.955 0.000 C8 CNI 7 CNI O1 O1 O 0 1 N N N -29.977 10.990 -36.421 4.117 1.474 0.011 O1 CNI 8 CNI O2 O2 O 0 1 N N N -29.275 10.071 -38.955 4.283 -1.240 -0.002 O2 CNI 9 CNI N2 N2 N 0 1 N N N -29.569 12.145 -39.784 2.069 -1.428 -0.007 N2 CNI 10 CNI N1 N1 N 0 1 N N N -30.278 13.062 -37.260 1.896 1.391 0.002 N1 CNI 11 CNI C7 C7 C 0 1 N N N -30.572 16.127 -39.223 -1.622 0.506 -0.003 C7 CNI 12 CNI N3 N3 N 1 1 N N N -30.917 17.479 -39.045 -2.958 1.143 -0.000 N3 CNI 13 CNI O3 O3 O 0 1 N N N -32.074 17.785 -38.790 -3.054 2.357 -0.002 O3 CNI 14 CNI O5 O5 O -1 1 N N N -30.075 18.358 -39.159 -3.961 0.452 0.003 O5 CNI 15 CNI C C C 0 1 N N N -30.205 16.457 -41.484 -2.717 -1.740 0.004 C CNI 16 CNI N17 N17 N 0 1 N N N -30.094 17.320 -42.281 -3.667 -2.363 0.007 N17 CNI 17 CNI H5 H5 H 0 1 N N N -30.867 15.609 -37.157 -0.608 2.358 -0.009 H5 CNI 18 CNI H6 H6 H 0 1 N N N -29.613 13.961 -41.654 -0.253 -2.667 0.001 H6 CNI 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 CNI C1 C2 SING N N 1 CNI C1 O1 DOUB N N 2 CNI C1 N1 SING N N 3 CNI C2 O2 DOUB N N 4 CNI C2 N2 SING N N 5 CNI C3 C4 SING N N 6 CNI C3 C5 SING N N 7 CNI C3 N1 DOUB N N 8 CNI C4 C6 SING N N 9 CNI C4 N2 DOUB N N 10 CNI C5 C7 DOUB N N 11 CNI C5 H5 SING N N 12 CNI C6 C8 DOUB N N 13 CNI C6 H6 SING N N 14 CNI C8 C7 SING N N 15 CNI C8 C SING N N 16 CNI C7 N3 SING N N 17 CNI N3 O3 DOUB N N 18 CNI N3 O5 SING N N 19 CNI C N17 TRIP 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 CNI SMILES ACDLabs 10.04 "[O-][N+](=O)C=1C(C#N)=CC2=NC(=O)C(=O)N=C2C=1" CNI SMILES_CANONICAL CACTVS 3.341 "[O-][N+](=O)C1=CC2=NC(=O)C(=O)N=C2C=C1C#N" CNI SMILES CACTVS 3.341 "[O-][N+](=O)C1=CC2=NC(=O)C(=O)N=C2C=C1C#N" CNI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=C(C(=CC2=NC(=O)C(=O)N=C21)[N+](=O)[O-])C#N" CNI SMILES "OpenEye OEToolkits" 1.5.0 "C1=C(C(=CC2=NC(=O)C(=O)N=C21)[N+](=O)[O-])C#N" CNI InChI InChI 1.03 "InChI=1S/C9H2N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H" CNI InChIKey InChI 1.03 IAWXTSMHXFRLQR-UHFFFAOYSA-N # 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 CNI "SYSTEMATIC NAME" ACDLabs 10.04 7-nitro-2,3-dioxo-2,3-dihydroquinoxaline-6-carbonitrile CNI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 7-nitro-2,3-dioxo-quinoxaline-6-carbonitrile # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CNI "Create component" 2007-11-08 RCSB CNI "Modify descriptor" 2011-06-04 RCSB #