data_2NZ # _chem_comp.id 2NZ _chem_comp.name "1-(1H-benzimidazol-1-yl)propan-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-11 _chem_comp.pdbx_modified_date 2013-12-20 _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 174.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2NZ _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 4NVL _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 2NZ CAA CAA C 0 1 N N N -29.291 -67.095 -4.397 3.987 -0.881 -0.013 CAA 2NZ 1 2NZ C C C 0 1 N N N -30.636 -67.833 -4.663 2.602 -0.323 -0.216 C 2NZ 2 2NZ O O O 0 1 N N N -31.584 -67.194 -5.129 2.122 -0.288 -1.324 O 2NZ 3 2NZ CA CA C 0 1 N N N -30.682 -69.281 -4.235 1.816 0.192 0.962 CA 2NZ 4 2NZ N N N 0 1 Y N N -32.084 -69.911 -4.402 0.512 0.677 0.505 N 2NZ 5 2NZ CAL CAL C 0 1 Y N N -32.735 -70.712 -3.491 -0.623 -0.085 0.313 CAL 2NZ 6 2NZ CAF CAF C 0 1 Y N N -32.420 -71.095 -2.206 -0.919 -1.433 0.463 CAF 2NZ 7 2NZ CAD CAD C 0 1 Y N N -33.291 -71.895 -1.504 -2.190 -1.888 0.180 CAD 2NZ 8 2NZ CAC CAC C 0 1 Y N N -34.512 -72.238 -2.073 -3.172 -1.009 -0.253 CAC 2NZ 9 2NZ CAE CAE C 0 1 Y N N -34.819 -71.820 -3.332 -2.898 0.320 -0.406 CAE 2NZ 10 2NZ CAK CAK C 0 1 Y N N -33.954 -71.033 -4.023 -1.618 0.805 -0.125 CAK 2NZ 11 2NZ NAI NAI N 0 1 Y N N -34.011 -70.418 -5.243 -1.051 2.038 -0.177 NAI 2NZ 12 2NZ CAG CAG C 0 1 Y N N -32.888 -69.779 -5.482 0.193 1.963 0.196 CAG 2NZ 13 2NZ H1 H1 H 0 1 N N N -29.389 -66.038 -4.684 3.922 -1.952 0.179 H1 2NZ 14 2NZ H2 H2 H 0 1 N N N -29.041 -67.163 -3.328 4.584 -0.708 -0.909 H2 2NZ 15 2NZ H3 H3 H 0 1 N N N -28.492 -67.563 -4.991 4.457 -0.387 0.838 H3 2NZ 16 2NZ H4 H4 H 0 1 N N N -29.966 -69.851 -4.845 1.672 -0.613 1.682 H4 2NZ 17 2NZ H5 H5 H 0 1 N N N -30.392 -69.344 -3.176 2.363 1.008 1.434 H5 2NZ 18 2NZ H6 H6 H 0 1 N N N -31.495 -70.769 -1.753 -0.159 -2.122 0.799 H6 2NZ 19 2NZ H7 H7 H 0 1 N N N -33.029 -72.253 -0.520 -2.421 -2.937 0.295 H7 2NZ 20 2NZ H8 H8 H 0 1 N N N -35.218 -72.837 -1.516 -4.163 -1.380 -0.471 H8 2NZ 21 2NZ H9 H9 H 0 1 N N N -35.755 -72.116 -3.783 -3.670 0.996 -0.744 H9 2NZ 22 2NZ H10 H10 H 0 1 N N N -32.648 -69.240 -6.387 0.874 2.799 0.248 H10 2NZ 23 # 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 2NZ CAG NAI DOUB Y N 1 2NZ CAG N SING Y N 2 2NZ NAI CAK SING Y N 3 2NZ O C DOUB N N 4 2NZ C CAA SING N N 5 2NZ C CA SING N N 6 2NZ N CA SING N N 7 2NZ N CAL SING Y N 8 2NZ CAK CAL DOUB Y N 9 2NZ CAK CAE SING Y N 10 2NZ CAL CAF SING Y N 11 2NZ CAE CAC DOUB Y N 12 2NZ CAF CAD DOUB Y N 13 2NZ CAC CAD SING Y N 14 2NZ CAA H1 SING N N 15 2NZ CAA H2 SING N N 16 2NZ CAA H3 SING N N 17 2NZ CA H4 SING N N 18 2NZ CA H5 SING N N 19 2NZ CAF H6 SING N N 20 2NZ CAD H7 SING N N 21 2NZ CAC H8 SING N N 22 2NZ CAE H9 SING N N 23 2NZ CAG H10 SING N N 24 # 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 2NZ SMILES ACDLabs 12.01 "O=C(C)Cn1c2ccccc2nc1" 2NZ InChI InChI 1.03 "InChI=1S/C10H10N2O/c1-8(13)6-12-7-11-9-4-2-3-5-10(9)12/h2-5,7H,6H2,1H3" 2NZ InChIKey InChI 1.03 LKIVJBZMVMCCCL-UHFFFAOYSA-N 2NZ SMILES_CANONICAL CACTVS 3.385 "CC(=O)Cn1cnc2ccccc12" 2NZ SMILES CACTVS 3.385 "CC(=O)Cn1cnc2ccccc12" 2NZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)Cn1cnc2c1cccc2" 2NZ SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)Cn1cnc2c1cccc2" # 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 2NZ "SYSTEMATIC NAME" ACDLabs 12.01 "1-(1H-benzimidazol-1-yl)propan-2-one" 2NZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(benzimidazol-1-yl)propan-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 2NZ "Create component" 2013-12-11 RCSB 2NZ "Initial release" 2013-12-25 RCSB #