data_N91 # _chem_comp.id N91 _chem_comp.name "N-(1-METHYLBENZIMIDAZOL-5-YL)ACETAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 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 2016-01-06 _chem_comp.pdbx_modified_date 2016-07-15 _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 189.214 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N91 _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 5FSM _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 N91 O10 O10 O 0 1 N N N 15.204 17.598 6.648 3.033 -1.130 0.715 O10 N91 1 N91 C10 C10 C 0 1 N N N 16.318 17.830 7.098 3.354 -0.114 0.136 C10 N91 2 N91 C11 C11 C 0 1 N N N 16.923 16.975 8.171 4.812 0.209 -0.066 C11 N91 3 N91 N5 N5 N 0 1 N N N 17.090 18.887 6.687 2.408 0.724 -0.331 N5 N91 4 N91 C5 C5 C 0 1 Y N N 16.883 19.751 5.579 1.055 0.369 -0.247 C5 N91 5 N91 C4 C4 C 0 1 Y N N 17.994 20.407 5.040 0.099 1.347 -0.049 C4 N91 6 N91 C9 C9 C 0 1 Y N N 17.811 21.301 3.986 -1.249 0.991 0.034 C9 N91 7 N91 N3 N3 N 0 1 Y N N 18.736 22.021 3.234 -2.394 1.698 0.219 N3 N91 8 N91 C2 C2 C 0 1 Y N N 18.005 22.676 2.368 -3.413 0.890 0.221 C2 N91 9 N91 N1 N1 N 0 1 Y N N 16.682 22.385 2.425 -2.994 -0.391 0.038 N1 N91 10 N91 C1 C1 C 0 1 N N N 15.617 22.950 1.605 -3.844 -1.583 -0.018 C1 N91 11 N91 C8 C8 C 0 1 Y N N 16.527 21.528 3.495 -1.618 -0.360 -0.084 C8 N91 12 N91 C7 C7 C 0 1 Y N N 15.411 20.879 4.012 -0.646 -1.331 -0.283 C7 N91 13 N91 C6 C6 C 0 1 Y N N 15.594 20.038 5.101 0.681 -0.968 -0.369 C6 N91 14 N91 H111 H111 H 0 0 N N N 16.220 16.173 8.441 5.424 -0.580 0.372 H111 N91 15 N91 H112 H112 H 0 0 N N N 17.860 16.533 7.802 5.024 0.282 -1.133 H112 N91 16 N91 H113 H113 H 0 0 N N N 17.133 17.592 9.057 5.045 1.159 0.417 H113 N91 17 N91 H5 H5 H 0 1 N N N 17.903 19.073 7.239 2.663 1.572 -0.726 H5 N91 18 N91 H4 H4 H 0 1 N N N 18.982 20.223 5.435 0.393 2.382 0.041 H4 N91 19 N91 H6 H6 H 0 1 N N N 14.735 19.599 5.587 1.435 -1.724 -0.528 H6 N91 20 N91 H2 H2 H 0 1 N N N 18.420 23.387 1.669 -4.442 1.191 0.350 H2 N91 21 N91 H11C H11C H 0 0 N N N 14.654 22.506 1.897 -4.149 -1.764 -1.049 H11C N91 22 N91 H12C H12C H 0 0 N N N 15.579 24.039 1.753 -3.288 -2.444 0.353 H12C N91 23 N91 H13C H13C H 0 0 N N N 15.815 22.731 0.545 -4.729 -1.429 0.600 H13C N91 24 N91 H7 H7 H 0 1 N N N 14.432 21.025 3.580 -0.929 -2.369 -0.374 H7 N91 25 # 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 N91 O10 C10 DOUB N N 1 N91 C10 C11 SING N N 2 N91 C10 N5 SING N N 3 N91 N5 C5 SING N N 4 N91 C5 C4 SING Y N 5 N91 C5 C6 DOUB Y N 6 N91 C4 C9 DOUB Y N 7 N91 C9 N3 SING Y N 8 N91 C9 C8 SING Y N 9 N91 N3 C2 DOUB Y N 10 N91 C2 N1 SING Y N 11 N91 N1 C1 SING N N 12 N91 N1 C8 SING Y N 13 N91 C8 C7 DOUB Y N 14 N91 C7 C6 SING Y N 15 N91 C11 H111 SING N N 16 N91 C11 H112 SING N N 17 N91 C11 H113 SING N N 18 N91 N5 H5 SING N N 19 N91 C4 H4 SING N N 20 N91 C6 H6 SING N N 21 N91 C2 H2 SING N N 22 N91 C1 H11C SING N N 23 N91 C1 H12C SING N N 24 N91 C1 H13C SING N N 25 N91 C7 H7 SING N N 26 # 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 N91 InChI InChI 1.03 "InChI=1S/C10H11N3O/c1-7(14)12-8-3-4-10-9(5-8)11-6-13(10)2/h3-6H,1-2H3,(H,12,14)" N91 InChIKey InChI 1.03 KAWIUNXJBSAKNK-UHFFFAOYSA-N N91 SMILES_CANONICAL CACTVS 3.385 "Cn1cnc2cc(NC(C)=O)ccc12" N91 SMILES CACTVS 3.385 "Cn1cnc2cc(NC(C)=O)ccc12" N91 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1ccc2c(c1)ncn2C" N91 SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1ccc2c(c1)ncn2C" # 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 N91 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(1-methylbenzimidazol-5-yl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N91 "Create component" 2016-01-06 EBI N91 "Initial release" 2016-07-20 RCSB #