data_56U # _chem_comp.id 56U _chem_comp.name "2-(difluoromethyl)-1H-benzimidazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H6 F2 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-06 _chem_comp.pdbx_modified_date 2016-07-29 _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 168.143 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 56U _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 5CY7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 56U C1 C1 C 0 1 Y N N 6.310 -14.516 -2.650 2.235 -1.378 -0.042 C1 56U 1 56U C2 C2 C 0 1 Y N N 5.120 -14.135 -1.998 1.023 -0.710 0.059 C2 56U 2 56U C3 C3 C 0 1 Y N N 4.816 -14.571 -0.581 0.998 0.695 0.067 C3 56U 3 56U C4 C4 C 0 1 Y N N 5.753 -15.365 0.094 2.198 1.405 -0.026 C4 56U 4 56U C5 C5 C 0 1 Y N N 6.923 -15.698 -0.609 3.382 0.730 -0.125 C5 56U 5 56U F12 F1 F 0 1 N N N 0.869 -13.539 -1.688 -3.066 1.173 -0.268 F12 56U 6 56U C10 C6 C 0 1 N N N 1.842 -12.609 -1.424 -2.560 0.023 0.348 C10 56U 7 56U F11 F2 F 0 1 N N N 1.830 -11.692 -2.446 -3.089 -1.111 -0.277 F11 56U 8 56U C8 C7 C 0 1 Y N N 3.140 -13.330 -1.340 -1.058 0.008 0.228 C8 56U 9 56U N7 N1 N 0 1 Y N N 4.037 -13.391 -2.365 -0.293 -1.115 0.162 N7 56U 10 56U N9 N2 N 0 1 Y N N 3.602 -14.047 -0.272 -0.304 1.067 0.173 N9 56U 11 56U C6 C8 C 0 1 Y N N 7.211 -15.291 -1.932 3.407 -0.658 -0.133 C6 56U 12 56U H1 H1 H 0 1 N N N 6.513 -14.217 -3.668 2.260 -2.458 -0.044 H1 56U 13 56U H2 H2 H 0 1 N N N 5.584 -15.704 1.105 2.189 2.484 -0.021 H2 56U 14 56U H3 H3 H 0 1 N N N 7.655 -16.309 -0.102 4.307 1.281 -0.197 H3 56U 15 56U H4 H4 H 0 1 N N N 1.649 -12.113 -0.461 -2.841 0.022 1.401 H4 56U 16 56U H5 H5 H 0 1 N N N 3.918 -12.954 -3.256 -0.613 -2.030 0.184 H5 56U 17 56U H7 H7 H 0 1 N N N 8.143 -15.587 -2.390 4.351 -1.176 -0.211 H7 56U 18 # 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 56U C1 C2 DOUB Y N 1 56U C1 C6 SING Y N 2 56U F11 C10 SING N N 3 56U N7 C2 SING Y N 4 56U N7 C8 SING Y N 5 56U C2 C3 SING Y N 6 56U C6 C5 DOUB Y N 7 56U F12 C10 SING N N 8 56U C10 C8 SING N N 9 56U C8 N9 DOUB Y N 10 56U C5 C4 SING Y N 11 56U C3 N9 SING Y N 12 56U C3 C4 DOUB Y N 13 56U C1 H1 SING N N 14 56U C4 H2 SING N N 15 56U C5 H3 SING N N 16 56U C10 H4 SING N N 17 56U N7 H5 SING N N 18 56U C6 H7 SING N N 19 # 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 56U SMILES ACDLabs 12.01 "c2c1c(nc(C(F)F)n1)ccc2" 56U InChI InChI 1.03 "InChI=1S/C8H6F2N2/c9-7(10)8-11-5-3-1-2-4-6(5)12-8/h1-4,7H,(H,11,12)" 56U InChIKey InChI 1.03 PURNIHSRWGYONZ-UHFFFAOYSA-N 56U SMILES_CANONICAL CACTVS 3.385 "FC(F)c1[nH]c2ccccc2n1" 56U SMILES CACTVS 3.385 "FC(F)c1[nH]c2ccccc2n1" 56U SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)[nH]c(n2)C(F)F" 56U SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)[nH]c(n2)C(F)F" # 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 56U "SYSTEMATIC NAME" ACDLabs 12.01 "2-(difluoromethyl)-1H-benzimidazole" 56U "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[bis(fluoranyl)methyl]-1H-benzimidazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 56U "Create component" 2015-08-06 PDBJ 56U "Initial release" 2016-08-03 RCSB #