data_39O # _chem_comp.id 39O _chem_comp.name 5-amino-1,3,6-trimethyl-1,3-dihydro-2H-benzimidazol-2-one _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-11 _chem_comp.pdbx_modified_date 2014-10-24 _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 191.230 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 39O _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 4TYL _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 39O CAA C1 C 0 1 N N N 10.970 -20.043 9.544 3.531 1.448 0.002 CAA 39O 1 39O CAH C2 C 0 1 Y N N 12.083 -21.062 9.606 2.224 0.696 0.002 CAH 39O 2 39O CAF C3 C 0 1 Y N N 12.157 -21.949 10.686 1.031 1.390 0.001 CAF 39O 3 39O CAK C4 C 0 1 Y N N 13.218 -22.929 10.771 -0.171 0.700 0.000 CAK 39O 4 39O NAM N1 N 0 1 N N N 13.531 -23.901 11.707 -1.506 1.105 -0.000 NAM 39O 5 39O CAB C5 C 0 1 N N N 12.768 -24.177 12.915 -1.982 2.490 -0.002 CAB 39O 6 39O CAJ C6 C 0 1 N N N 14.640 -24.567 11.282 -2.283 0.005 0.000 CAJ 39O 7 39O OAE O1 O 0 1 N N N 15.149 -25.475 11.865 -3.500 0.006 -0.001 OAE 39O 8 39O NAN N2 N 0 1 N N N 15.054 -24.043 10.137 -1.508 -1.097 0.001 NAN 39O 9 39O CAC C7 C 0 1 N N N 16.209 -24.459 9.366 -1.988 -2.481 0.001 CAC 39O 10 39O CAL C8 C 0 1 Y N N 14.165 -23.015 9.794 -0.174 -0.697 0.001 CAL 39O 11 39O CAG C9 C 0 1 Y N N 14.095 -22.095 8.691 1.026 -1.391 0.002 CAG 39O 12 39O CAI C10 C 0 1 Y N N 13.065 -21.140 8.599 2.225 -0.694 -0.003 CAI 39O 13 39O NAD N3 N 0 1 N N N 13.033 -20.251 7.459 3.438 -1.392 -0.003 NAD 39O 14 39O H1 H1 H 0 1 N N N 10.109 -20.472 9.010 3.845 1.630 1.030 H1 39O 15 39O H2 H2 H 0 1 N N N 10.668 -19.768 10.565 4.290 0.858 -0.511 H2 39O 16 39O H3 H3 H 0 1 N N N 11.322 -19.147 9.012 3.402 2.400 -0.512 H3 39O 17 39O H4 H4 H 0 1 N N N 11.412 -21.901 11.467 1.034 2.470 0.000 H4 39O 18 39O H5 H5 H 0 1 N N N 13.245 -24.998 13.471 -2.100 2.833 -1.030 H5 39O 19 39O H6 H6 H 0 1 N N N 12.740 -23.276 13.545 -2.942 2.546 0.512 H6 39O 20 39O H7 H7 H 0 1 N N N 11.742 -24.466 12.643 -1.259 3.124 0.512 H7 39O 21 39O H8 H8 H 0 1 N N N 16.716 -25.288 9.882 -3.078 -2.488 0.001 H8 39O 22 39O H9 H9 H 0 1 N N N 15.884 -24.792 8.369 -1.621 -2.992 -0.889 H9 39O 23 39O H10 H10 H 0 1 N N N 16.904 -23.613 9.261 -1.621 -2.992 0.891 H10 39O 24 39O H11 H11 H 0 1 N N N 14.848 -22.138 7.918 1.027 -2.471 0.002 H11 39O 25 39O H12 H12 H 0 1 N N N 12.249 -19.636 7.537 3.439 -2.362 0.001 H12 39O 26 39O H13 H13 H 0 1 N N N 13.876 -19.714 7.431 4.277 -0.906 -0.006 H13 39O 27 # 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 39O NAD CAI SING N N 1 39O CAI CAG DOUB Y N 2 39O CAI CAH SING Y N 3 39O CAG CAL SING Y N 4 39O CAC NAN SING N N 5 39O CAA CAH SING N N 6 39O CAH CAF DOUB Y N 7 39O CAL NAN SING N N 8 39O CAL CAK DOUB Y N 9 39O NAN CAJ SING N N 10 39O CAF CAK SING Y N 11 39O CAK NAM SING N N 12 39O CAJ NAM SING N N 13 39O CAJ OAE DOUB N N 14 39O NAM CAB SING N N 15 39O CAA H1 SING N N 16 39O CAA H2 SING N N 17 39O CAA H3 SING N N 18 39O CAF H4 SING N N 19 39O CAB H5 SING N N 20 39O CAB H6 SING N N 21 39O CAB H7 SING N N 22 39O CAC H8 SING N N 23 39O CAC H9 SING N N 24 39O CAC H10 SING N N 25 39O CAG H11 SING N N 26 39O NAD H12 SING N N 27 39O NAD H13 SING N N 28 # 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 39O SMILES ACDLabs 12.01 "O=C2N(c1cc(c(cc1N2C)N)C)C" 39O InChI InChI 1.03 "InChI=1S/C10H13N3O/c1-6-4-8-9(5-7(6)11)13(3)10(14)12(8)2/h4-5H,11H2,1-3H3" 39O InChIKey InChI 1.03 DHPXTEFKFUCWDK-UHFFFAOYSA-N 39O SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)N(C)c2cc(N)c(C)cc12" 39O SMILES CACTVS 3.385 "CN1C(=O)N(C)c2cc(N)c(C)cc12" 39O SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc2c(cc1N)N(C(=O)N2C)C" 39O SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc2c(cc1N)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 39O "SYSTEMATIC NAME" ACDLabs 12.01 5-amino-1,3,6-trimethyl-1,3-dihydro-2H-benzimidazol-2-one 39O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 5-azanyl-1,3,6-trimethyl-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 39O "Create component" 2014-07-11 RCSB 39O "Modify descriptor" 2014-09-05 RCSB 39O "Initial release" 2014-10-29 RCSB #