data_8SV # _chem_comp.id 8SV _chem_comp.name "1,3-dimethyl-5-(methylamino)-6-nitro-1,3-dihydro-2H-benzimidazol-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-03 _chem_comp.pdbx_modified_date 2017-03-10 _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 236.227 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8SV _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 5PO7 _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 8SV N1 N1 N 0 1 N N N -4.251 12.975 -2.187 2.619 -1.594 0.087 N1 8SV 1 8SV N3 N2 N 0 1 N N N -8.904 11.885 0.596 -2.172 1.182 -0.052 N3 8SV 2 8SV C4 C1 C 0 1 Y N N -6.911 11.300 -0.276 -0.946 -0.693 0.025 C4 8SV 3 8SV C5 C2 C 0 1 Y N N -7.810 12.358 -0.118 -0.862 0.701 -0.024 C5 8SV 4 8SV C6 C3 C 0 1 Y N N -7.530 13.604 -0.639 0.378 1.320 -0.036 C6 8SV 5 8SV C7 C4 C 0 1 Y N N -6.349 13.801 -1.306 1.529 0.559 0.001 C7 8SV 6 8SV C8 C5 C 0 1 N N N -10.081 12.639 0.993 -2.566 2.592 -0.111 C8 8SV 7 8SV C10 C6 C 0 1 N N N -6.871 8.872 0.442 -2.861 -2.368 0.075 C10 8SV 8 8SV C1 C7 C 0 1 N N N -3.341 11.919 -2.544 2.541 -3.055 0.007 C1 8SV 9 8SV C2 C8 C 0 1 Y N N -5.430 12.742 -1.476 1.449 -0.828 0.050 C2 8SV 10 8SV C3 C9 C 0 1 Y N N -5.724 11.496 -0.961 0.211 -1.454 0.062 C3 8SV 11 8SV N2 N3 N 1 1 N N N -6.060 15.134 -1.832 2.853 1.221 -0.012 N2 8SV 12 8SV O1 O1 O -1 1 N N N -6.922 15.999 -1.791 3.017 2.266 0.593 O1 8SV 13 8SV O2 O2 O 0 1 N N N -4.954 15.379 -2.292 3.778 0.722 -0.627 O2 8SV 14 8SV C9 C10 C 0 1 N N N -8.688 10.557 0.888 -3.010 0.129 -0.022 C9 8SV 15 8SV N4 N4 N 0 1 N N N -7.476 10.192 0.346 -2.302 -1.014 0.030 N4 8SV 16 8SV O3 O3 O 0 1 N N N -9.449 9.833 1.512 -4.225 0.200 -0.038 O3 8SV 17 8SV H1 H1 H 0 1 N N N -3.722 13.625 -1.641 3.482 -1.159 0.170 H1 8SV 18 8SV H2 H2 H 0 1 N N N -8.233 14.415 -0.523 0.443 2.398 -0.074 H2 8SV 19 8SV H3 H3 H 0 1 N N N -10.768 11.982 1.547 -3.654 2.664 -0.126 H3 8SV 20 8SV H4 H4 H 0 1 N N N -9.779 13.479 1.636 -2.180 3.114 0.765 H4 8SV 21 8SV H5 H5 H 0 1 N N N -10.587 13.027 0.097 -2.159 3.046 -1.014 H5 8SV 22 8SV H6 H6 H 0 1 N N N -7.547 8.197 0.988 -3.004 -2.667 1.113 H6 8SV 23 8SV H7 H7 H 0 1 N N N -6.695 8.475 -0.569 -3.820 -2.382 -0.443 H7 8SV 24 8SV H8 H8 H 0 1 N N N -5.914 8.946 0.979 -2.174 -3.061 -0.412 H8 8SV 25 8SV H9 H9 H 0 1 N N N -2.489 12.340 -3.097 1.952 -3.434 0.842 H9 8SV 26 8SV H10 H10 H 0 1 N N N -2.977 11.424 -1.631 2.067 -3.343 -0.932 H10 8SV 27 8SV H11 H11 H 0 1 N N N -3.862 11.185 -3.176 3.546 -3.476 0.051 H11 8SV 28 8SV H12 H12 H 0 1 N N N -5.031 10.678 -1.092 0.149 -2.532 0.100 H12 8SV 29 # 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 8SV C1 N1 SING N N 1 8SV O2 N2 DOUB N N 2 8SV N1 C2 SING N N 3 8SV N2 O1 SING N N 4 8SV N2 C7 SING N N 5 8SV C2 C7 DOUB Y N 6 8SV C2 C3 SING Y N 7 8SV C7 C6 SING Y N 8 8SV C3 C4 DOUB Y N 9 8SV C6 C5 DOUB Y N 10 8SV C4 C5 SING Y N 11 8SV C4 N4 SING N N 12 8SV C5 N3 SING N N 13 8SV N4 C10 SING N N 14 8SV N4 C9 SING N N 15 8SV N3 C9 SING N N 16 8SV N3 C8 SING N N 17 8SV C9 O3 DOUB N N 18 8SV N1 H1 SING N N 19 8SV C6 H2 SING N N 20 8SV C8 H3 SING N N 21 8SV C8 H4 SING N N 22 8SV C8 H5 SING N N 23 8SV C10 H6 SING N N 24 8SV C10 H7 SING N N 25 8SV C10 H8 SING N N 26 8SV C1 H9 SING N N 27 8SV C1 H10 SING N N 28 8SV C1 H11 SING N N 29 8SV C3 H12 SING N N 30 # 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 8SV SMILES ACDLabs 12.01 "N(c2c(cc1N(C(=O)N(c1c2)C)C)[N+]([O-])=O)C" 8SV InChI InChI 1.03 "InChI=1S/C10H12N4O3/c1-11-6-4-8-9(5-7(6)14(16)17)13(3)10(15)12(8)2/h4-5,11H,1-3H3" 8SV InChIKey InChI 1.03 VKEVNWDJJFOSCD-UHFFFAOYSA-N 8SV SMILES_CANONICAL CACTVS 3.385 "CNc1cc2N(C)C(=O)N(C)c2cc1[N+]([O-])=O" 8SV SMILES CACTVS 3.385 "CNc1cc2N(C)C(=O)N(C)c2cc1[N+]([O-])=O" 8SV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNc1cc2c(cc1[N+](=O)[O-])N(C(=O)N2C)C" 8SV SMILES "OpenEye OEToolkits" 2.0.6 "CNc1cc2c(cc1[N+](=O)[O-])N(C(=O)N2C)C" # 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 8SV "SYSTEMATIC NAME" ACDLabs 12.01 "1,3-dimethyl-5-(methylamino)-6-nitro-1,3-dihydro-2H-benzimidazol-2-one" 8SV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1,3-dimethyl-5-(methylamino)-6-nitro-benzimidazol-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8SV "Create component" 2017-03-03 RCSB 8SV "Initial release" 2017-03-15 RCSB #