data_V1T # _chem_comp.id V1T _chem_comp.name 1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-30 _chem_comp.pdbx_modified_date 2014-09-12 _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 205.213 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V1T _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 4UYD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 V1T C01 C01 C 0 1 N N N 22.866 50.854 -1.970 -2.941 2.155 -0.002 C01 V1T 1 V1T N05 N05 N 0 1 N N N 23.793 50.286 -0.999 -2.133 0.932 -0.003 N05 V1T 2 V1T C06 C06 C 0 1 Y N N 25.108 50.687 -0.790 -0.746 0.877 -0.002 C06 V1T 3 V1T C07 C07 C 0 1 Y N N 25.874 51.675 -1.387 0.244 1.852 0.000 C07 V1T 4 V1T C09 C09 C 0 1 Y N N 27.179 51.851 -0.956 1.572 1.487 0.001 C09 V1T 5 V1T C11 C11 C 0 1 Y N N 27.728 51.048 0.049 1.928 0.134 0.001 C11 V1T 6 V1T C12 C12 C 0 1 Y N N 26.946 50.056 0.654 0.936 -0.848 -0.001 C12 V1T 7 V1T C14 C14 C 0 1 Y N N 25.639 49.886 0.212 -0.396 -0.478 -0.002 C14 V1T 8 V1T N15 N15 N 0 1 N N N 24.624 49.000 0.595 -1.587 -1.200 -0.003 N15 V1T 9 V1T C16 C16 C 0 1 N N N 24.728 47.963 1.621 -1.706 -2.661 -0.003 C16 V1T 10 V1T C20 C20 C 0 1 N N N 23.491 49.238 -0.157 -2.611 -0.326 0.002 C20 V1T 11 V1T O21 O21 O 0 1 N N N 22.421 48.655 -0.074 -3.790 -0.627 0.007 O21 V1T 12 V1T C22 C22 C 0 1 N N N 29.145 51.263 0.513 3.352 -0.254 0.001 C22 V1T 13 V1T N23 N23 N 0 1 N N N 29.924 52.077 -0.196 4.310 0.695 0.002 N23 V1T 14 V1T O26 O26 O 0 1 N N N 29.540 50.712 1.548 3.662 -1.430 0.000 O26 V1T 15 V1T H011 H011 H 0 0 N N N 21.900 50.332 -1.904 -3.140 2.459 -1.030 H011 V1T 16 V1T H012 H012 H 0 0 N N N 22.721 51.923 -1.756 -3.884 1.967 0.511 H012 V1T 17 V1T H013 H013 H 0 0 N N N 23.278 50.735 -2.983 -2.399 2.948 0.512 H013 V1T 18 V1T H07 H07 H 0 1 N N N 25.463 52.294 -2.171 -0.028 2.897 0.000 H07 V1T 19 V1T H09 H09 H 0 1 N N N 27.785 52.624 -1.405 2.339 2.246 0.002 H09 V1T 20 V1T H12 H12 H 0 1 N N N 27.348 49.439 1.444 1.209 -1.893 -0.001 H12 V1T 21 V1T H161 H161 H 0 0 N N N 23.771 47.427 1.699 -1.736 -3.023 1.025 H161 V1T 22 V1T H162 H162 H 0 0 N N N 25.524 47.255 1.347 -2.622 -2.951 -0.517 H162 V1T 23 V1T H163 H163 H 0 0 N N N 24.968 48.428 2.589 -0.848 -3.095 -0.516 H163 V1T 24 V1T H231 H231 H 0 0 N N N 30.860 52.259 0.104 4.063 1.633 0.002 H231 V1T 25 V1T H232 H232 H 0 0 N N N 29.573 52.506 -1.028 5.245 0.440 0.002 H232 V1T 26 # 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 V1T C01 N05 SING N N 1 V1T N05 C06 SING N N 2 V1T N05 C20 SING N N 3 V1T C06 C07 SING Y N 4 V1T C06 C14 DOUB Y N 5 V1T C07 C09 DOUB Y N 6 V1T C09 C11 SING Y N 7 V1T C11 C12 DOUB Y N 8 V1T C11 C22 SING N N 9 V1T C12 C14 SING Y N 10 V1T C14 N15 SING N N 11 V1T N15 C16 SING N N 12 V1T N15 C20 SING N N 13 V1T C20 O21 DOUB N N 14 V1T C22 N23 SING N N 15 V1T C22 O26 DOUB N N 16 V1T C01 H011 SING N N 17 V1T C01 H012 SING N N 18 V1T C01 H013 SING N N 19 V1T C07 H07 SING N N 20 V1T C09 H09 SING N N 21 V1T C12 H12 SING N N 22 V1T C16 H161 SING N N 23 V1T C16 H162 SING N N 24 V1T C16 H163 SING N N 25 V1T N23 H231 SING N N 26 V1T N23 H232 SING N N 27 # 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 V1T SMILES ACDLabs 12.01 "O=C(c1ccc2c(c1)N(C(=O)N2C)C)N" V1T InChI InChI 1.03 "InChI=1S/C10H11N3O2/c1-12-7-4-3-6(9(11)14)5-8(7)13(2)10(12)15/h3-5H,1-2H3,(H2,11,14)" V1T InChIKey InChI 1.03 BRBLVCVSNVSPMT-UHFFFAOYSA-N V1T SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)N(C)c2cc(ccc12)C(N)=O" V1T SMILES CACTVS 3.385 "CN1C(=O)N(C)c2cc(ccc12)C(N)=O" V1T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1c2ccc(cc2N(C1=O)C)C(=O)N" V1T SMILES "OpenEye OEToolkits" 1.7.6 "CN1c2ccc(cc2N(C1=O)C)C(=O)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 V1T "SYSTEMATIC NAME" ACDLabs 12.01 1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide V1T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 1,3-dimethyl-2-oxidanylidene-benzimidazole-5-carboxamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site V1T "Create component" 2014-08-30 EBI V1T "Initial release" 2014-09-17 RCSB #