data_47Q # _chem_comp.id 47Q _chem_comp.name "5-[(pyridin-2-ylmethyl)amino]-1,3-dihydro-2H-benzimidazol-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-11 _chem_comp.pdbx_modified_date 2016-02-26 _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 240.261 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 47Q _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 4Y4X _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 47Q C4 C1 C 0 1 Y N N -6.679 -0.952 6.907 0.359 0.145 -0.007 C4 47Q 1 47Q C5 C2 C 0 1 N N N -7.988 -2.587 8.248 -1.998 0.915 -0.063 C5 47Q 2 47Q C6 C3 C 0 1 Y N N -7.568 -1.998 9.574 -3.384 0.324 -0.024 C6 47Q 3 47Q N1 N1 N 0 1 N N N -7.821 -1.703 7.105 -1.006 -0.160 0.012 N1 47Q 4 47Q C7 C4 C 0 1 Y N N -7.662 -0.639 9.840 -4.054 0.234 1.181 C7 47Q 5 47Q C8 C5 C 0 1 Y N N -7.253 -0.176 11.077 -5.329 -0.311 1.205 C8 47Q 6 47Q N2 N2 N 0 1 Y N N -7.102 -2.874 10.475 -3.944 -0.096 -1.142 N2 47Q 7 47Q C9 C6 C 0 1 Y N N -6.780 -1.063 12.010 -5.883 -0.748 0.012 C9 47Q 8 47Q C10 C7 C 0 1 Y N N -6.723 -2.394 11.669 -5.154 -0.620 -1.156 C10 47Q 9 47Q C11 C8 C 0 1 Y N N -6.781 0.348 6.415 1.298 -0.875 0.058 C11 47Q 10 47Q C12 C9 C 0 1 Y N N -5.621 1.092 6.252 2.649 -0.570 0.039 C12 47Q 11 47Q N3 N3 N 0 1 N N N -5.379 2.362 5.748 3.804 -1.347 0.089 N3 47Q 12 47Q O O1 O 0 1 N N N -3.480 3.628 5.284 6.033 -0.887 0.061 O 47Q 13 47Q C C10 C 0 1 N N N -4.036 2.637 5.740 4.871 -0.527 0.037 C 47Q 14 47Q C1 C11 C 0 1 Y N N -4.389 0.557 6.583 3.062 0.762 -0.045 C1 47Q 15 47Q N N4 N 0 1 N N N -3.441 1.513 6.272 4.457 0.751 -0.044 N 47Q 16 47Q C3 C12 C 0 1 Y N N -5.432 -1.486 7.228 0.773 1.469 -0.097 C3 47Q 17 47Q C2 C13 C 0 1 Y N N -4.280 -0.733 7.077 2.119 1.776 -0.110 C2 47Q 18 47Q H1 H1 H 0 1 N N N -9.051 -2.860 8.317 -1.865 1.468 -0.993 H1 47Q 19 47Q H2 H2 H 0 1 N N N -7.388 -3.492 8.071 -1.867 1.590 0.783 H2 47Q 20 47Q H3 H3 H 0 1 N N N -8.578 -1.051 7.145 -1.296 -1.084 0.075 H3 47Q 21 47Q H4 H4 H 0 1 N N N -8.047 0.043 9.096 -3.592 0.584 2.091 H4 47Q 22 47Q H5 H5 H 0 1 N N N -7.306 0.878 11.307 -5.877 -0.395 2.132 H5 47Q 23 47Q H6 H6 H 0 1 N N N -6.461 -0.726 12.985 -6.874 -1.178 -0.006 H6 47Q 24 47Q H7 H7 H 0 1 N N N -6.352 -3.093 12.404 -5.581 -0.953 -2.091 H7 47Q 25 47Q H8 H8 H 0 1 N N N -7.744 0.768 6.165 0.975 -1.904 0.124 H8 47Q 26 47Q H9 H9 H 0 1 N N N -6.089 2.992 5.433 3.835 -2.314 0.151 H9 47Q 27 47Q H10 H10 H 0 1 N N N -2.457 1.404 6.414 5.031 1.532 -0.094 H10 47Q 28 47Q H11 H11 H 0 1 N N N -5.364 -2.498 7.599 0.040 2.259 -0.153 H11 47Q 29 47Q H12 H12 H 0 1 N N N -3.316 -1.143 7.339 2.438 2.806 -0.175 H12 47Q 30 # 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 47Q O C DOUB N N 1 47Q C N3 SING N N 2 47Q C N SING N N 3 47Q N3 C12 SING N N 4 47Q C12 C11 DOUB Y N 5 47Q C12 C1 SING Y N 6 47Q N C1 SING N N 7 47Q C11 C4 SING Y N 8 47Q C1 C2 DOUB Y N 9 47Q C4 N1 SING N N 10 47Q C4 C3 DOUB Y N 11 47Q C2 C3 SING Y N 12 47Q N1 C5 SING N N 13 47Q C5 C6 SING N N 14 47Q C6 C7 DOUB Y N 15 47Q C6 N2 SING Y N 16 47Q C7 C8 SING Y N 17 47Q N2 C10 DOUB Y N 18 47Q C8 C9 DOUB Y N 19 47Q C10 C9 SING Y N 20 47Q C5 H1 SING N N 21 47Q C5 H2 SING N N 22 47Q N1 H3 SING N N 23 47Q C7 H4 SING N N 24 47Q C8 H5 SING N N 25 47Q C9 H6 SING N N 26 47Q C10 H7 SING N N 27 47Q C11 H8 SING N N 28 47Q N3 H9 SING N N 29 47Q N H10 SING N N 30 47Q C3 H11 SING N N 31 47Q C2 H12 SING N N 32 # 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 47Q SMILES ACDLabs 12.01 "O=C2Nc1ccc(cc1N2)NCc3ncccc3" 47Q InChI InChI 1.03 "InChI=1S/C13H12N4O/c18-13-16-11-5-4-9(7-12(11)17-13)15-8-10-3-1-2-6-14-10/h1-7,15H,8H2,(H2,16,17,18)" 47Q InChIKey InChI 1.03 MRKXGDLFRQWMOW-UHFFFAOYSA-N 47Q SMILES_CANONICAL CACTVS 3.385 "O=C1Nc2ccc(NCc3ccccn3)cc2N1" 47Q SMILES CACTVS 3.385 "O=C1Nc2ccc(NCc3ccccn3)cc2N1" 47Q SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccnc(c1)CNc2ccc3c(c2)NC(=O)N3" 47Q SMILES "OpenEye OEToolkits" 1.9.2 "c1ccnc(c1)CNc2ccc3c(c2)NC(=O)N3" # 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 47Q "SYSTEMATIC NAME" ACDLabs 12.01 "5-[(pyridin-2-ylmethyl)amino]-1,3-dihydro-2H-benzimidazol-2-one" 47Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-(pyridin-2-ylmethylamino)-1,3-dihydrobenzimidazol-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 47Q "Create component" 2015-02-11 EBI 47Q "Initial release" 2016-03-02 RCSB #