data_8TD # _chem_comp.id 8TD _chem_comp.name 5-amino-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N3 O" _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 177.203 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8TD _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 5POB _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 8TD N1 N1 N 0 1 N N N -7.155 10.452 0.558 1.417 -0.988 0.002 N1 8TD 1 8TD N3 N2 N 0 1 N N N -5.479 15.274 -1.570 -3.891 0.592 0.001 N3 8TD 2 8TD C4 C1 C 0 1 Y N N -7.416 12.639 0.084 -0.213 0.549 -0.000 C4 8TD 3 8TD C5 C2 C 0 1 Y N N -7.072 13.878 -0.422 -1.517 1.019 -0.001 C5 8TD 4 8TD C6 C3 C 0 1 Y N N -5.850 14.031 -1.054 -2.574 0.121 0.001 C6 8TD 5 8TD C7 C4 C 0 1 Y N N -4.972 12.925 -1.180 -2.327 -1.247 0.003 C7 8TD 6 8TD C8 C5 C 0 1 Y N N -5.324 11.702 -0.670 -1.030 -1.719 -0.004 C8 8TD 7 8TD C1 C6 C 0 1 N N N -6.599 9.113 0.665 2.131 -2.268 0.002 C1 8TD 8 8TD C2 C7 C 0 1 N N N -8.380 10.862 1.041 1.986 0.232 -0.000 C2 8TD 9 8TD N2 N3 N 0 1 N N N -8.548 12.200 0.753 1.029 1.179 -0.001 N2 8TD 10 8TD C3 C8 C 0 1 N N N -9.704 13.012 1.094 1.255 2.626 0.001 C3 8TD 11 8TD C9 C9 C 0 1 Y N N -6.549 11.550 -0.036 0.031 -0.826 -0.004 C9 8TD 12 8TD O1 O1 O 0 1 N N N -9.184 10.158 1.631 3.184 0.447 -0.000 O1 8TD 13 8TD H1 H1 H 0 1 N N N -6.207 15.938 -1.397 -4.065 1.547 -0.000 H1 8TD 14 8TD H2 H2 H 0 1 N N N -4.636 15.580 -1.127 -4.631 -0.035 0.002 H2 8TD 15 8TD H3 H3 H 0 1 N N N -7.747 14.715 -0.326 -1.709 2.082 -0.002 H3 8TD 16 8TD H4 H4 H 0 1 N N N -4.022 13.046 -1.680 -3.153 -1.943 0.004 H4 8TD 17 8TD H5 H5 H 0 1 N N N -4.652 10.862 -0.761 -0.841 -2.782 -0.002 H5 8TD 18 8TD H6 H6 H 0 1 N N N -7.313 8.459 1.187 3.206 -2.084 0.002 H6 8TD 19 8TD H7 H7 H 0 1 N N N -6.406 8.715 -0.342 1.860 -2.835 0.893 H7 8TD 20 8TD H8 H8 H 0 1 N N N -5.656 9.152 1.231 1.859 -2.836 -0.887 H8 8TD 21 8TD H9 H9 H 0 1 N N N -10.445 12.393 1.622 1.314 2.983 1.030 H9 8TD 22 8TD H10 H10 H 0 1 N N N -9.390 13.842 1.744 2.190 2.848 -0.514 H10 8TD 23 8TD H11 H11 H 0 1 N N N -10.152 13.416 0.174 0.431 3.124 -0.510 H11 8TD 24 # 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 8TD N3 C6 SING N N 1 8TD C7 C6 DOUB Y N 2 8TD C7 C8 SING Y N 3 8TD C6 C5 SING Y N 4 8TD C8 C9 DOUB Y N 5 8TD C5 C4 DOUB Y N 6 8TD C9 C4 SING Y N 7 8TD C9 N1 SING N N 8 8TD C4 N2 SING N N 9 8TD N1 C1 SING N N 10 8TD N1 C2 SING N N 11 8TD N2 C2 SING N N 12 8TD N2 C3 SING N N 13 8TD C2 O1 DOUB N N 14 8TD N3 H1 SING N N 15 8TD N3 H2 SING N N 16 8TD C5 H3 SING N N 17 8TD C7 H4 SING N N 18 8TD C8 H5 SING N N 19 8TD C1 H6 SING N N 20 8TD C1 H7 SING N N 21 8TD C1 H8 SING N N 22 8TD C3 H9 SING N N 23 8TD C3 H10 SING N N 24 8TD C3 H11 SING N N 25 # 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 8TD SMILES ACDLabs 12.01 "N1(C)C(=O)N(c2cc(N)ccc12)C" 8TD InChI InChI 1.03 "InChI=1S/C9H11N3O/c1-11-7-4-3-6(10)5-8(7)12(2)9(11)13/h3-5H,10H2,1-2H3" 8TD InChIKey InChI 1.03 JHKRQZQRGCCWOO-UHFFFAOYSA-N 8TD SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)N(C)c2cc(N)ccc12" 8TD SMILES CACTVS 3.385 "CN1C(=O)N(C)c2cc(N)ccc12" 8TD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1c2ccc(cc2N(C1=O)C)N" 8TD SMILES "OpenEye OEToolkits" 2.0.6 "CN1c2ccc(cc2N(C1=O)C)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 8TD "SYSTEMATIC NAME" ACDLabs 12.01 5-amino-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one 8TD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 5-azanyl-1,3-dimethyl-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 8TD "Create component" 2017-03-03 RCSB 8TD "Initial release" 2017-03-15 RCSB #