data_36E # _chem_comp.id 36E _chem_comp.name "2-(trifluoromethyl)-1H-benzimidazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H5 F3 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-20 _chem_comp.pdbx_modified_date 2013-09-13 _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 186.134 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 36E _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 4BNT _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 36E CAA CAA C 0 1 Y N N -9.613 5.309 -39.881 3.675 -0.732 0.000 CAA 36E 1 36E CAB CAB C 0 1 Y N N -9.035 4.134 -39.408 2.486 -1.406 -0.000 CAB 36E 2 36E FAC FAC F 0 1 N N N -4.234 1.974 -38.943 -2.740 -1.297 0.341 FAC 36E 3 36E CAD CAD C 0 1 Y N N -8.807 6.428 -40.051 3.702 0.655 0.000 CAD 36E 4 36E CAE CAE C 0 1 Y N N -7.457 6.320 -39.737 2.528 1.377 -0.000 CAE 36E 5 36E CAF CAF C 0 1 Y N N -6.949 5.174 -39.276 1.311 0.710 -0.001 CAF 36E 6 36E CAG CAG C 0 1 Y N N -7.733 4.092 -39.115 1.283 -0.695 -0.001 CAG 36E 7 36E FAH FAH F 0 1 N N N -4.931 1.880 -36.968 -2.759 0.910 0.933 FAH 36E 8 36E CAI CAI C 0 1 N N N -4.546 2.708 -38.041 -2.285 -0.018 0.000 CAI 36E 9 36E CAJ CAJ C 0 1 Y N N -5.743 3.559 -38.536 -0.778 -0.005 -0.000 CAJ 36E 10 36E NAK NAK N 0 1 Y N N -5.705 4.836 -38.920 -0.009 1.117 -0.000 NAK 36E 11 36E NAL NAL N 0 1 Y N N -6.982 3.088 -38.655 -0.023 -1.065 -0.001 NAL 36E 12 36E FAM FAM F 0 1 N N N -3.383 3.563 -37.721 -2.755 0.319 -1.274 FAM 36E 13 36E HAA HAA H 0 1 N N N -10.667 5.350 -40.111 4.602 -1.285 0.005 HAA 36E 14 36E HAB HAB H 0 1 N N N -9.643 3.251 -39.277 2.477 -2.486 -0.001 HAB 36E 15 36E HAD HAD H 0 1 N N N -9.218 7.357 -40.417 4.650 1.173 0.001 HAD 36E 16 36E HAE HAE H 0 1 N N N -6.810 7.175 -39.868 2.555 2.457 0.000 HAE 36E 17 36E HNAK HNAK H 0 0 N N N -4.899 5.428 -38.938 -0.328 2.033 0.000 HNAK 36E 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 36E CAA CAB DOUB Y N 1 36E CAA CAD SING Y N 2 36E CAB CAG SING Y N 3 36E FAC CAI SING N N 4 36E CAD CAE DOUB Y N 5 36E CAE CAF SING Y N 6 36E CAF CAG DOUB Y N 7 36E CAF NAK SING Y N 8 36E CAG NAL SING Y N 9 36E FAH CAI SING N N 10 36E CAI CAJ SING N N 11 36E CAI FAM SING N N 12 36E CAJ NAK SING Y N 13 36E CAJ NAL DOUB Y N 14 36E CAA HAA SING N N 15 36E CAB HAB SING N N 16 36E CAD HAD SING N N 17 36E CAE HAE SING N N 18 36E NAK HNAK 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 36E SMILES ACDLabs 12.01 "FC(F)(F)c2nc1ccccc1n2" 36E InChI InChI 1.03 "InChI=1S/C8H5F3N2/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-4H,(H,12,13)" 36E InChIKey InChI 1.03 MXFMPTXDHSDMTI-UHFFFAOYSA-N 36E SMILES_CANONICAL CACTVS 3.370 "FC(F)(F)c1[nH]c2ccccc2n1" 36E SMILES CACTVS 3.370 "FC(F)(F)c1[nH]c2ccccc2n1" 36E SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)[nH]c(n2)C(F)(F)F" 36E SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)[nH]c(n2)C(F)(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 36E "SYSTEMATIC NAME" ACDLabs 12.01 "2-(trifluoromethyl)-1H-benzimidazole" 36E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(trifluoromethyl)-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 36E "Create component" 2013-05-20 EBI 36E "Initial release" 2013-09-18 RCSB #