data_1DQ # _chem_comp.id 1DQ _chem_comp.name "5-(trifluoromethyl)-1H-imidazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H3 F3 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-13 _chem_comp.pdbx_modified_date 2013-03-22 _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 136.075 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1DQ _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 4I7Q _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 1DQ FAA FAA F 0 1 N N N 1.745 8.017 2.104 -1.579 1.149 0.661 FAA 1DQ 1 1DQ CAI CAI C 0 1 N N N 2.561 7.827 1.063 -1.130 0.001 0.000 CAI 1DQ 2 1DQ FAB FAB F 0 1 N N N 1.841 7.835 -0.059 -1.615 -1.135 0.658 FAB 1DQ 3 1DQ FAC FAC F 0 1 N N N 3.109 6.626 1.171 -1.595 0.011 -1.319 FAC 1DQ 4 1DQ CAH CAH C 0 1 Y N N 3.641 8.907 0.943 0.377 -0.023 0.001 CAH 1DQ 5 1DQ CAE CAE C 0 1 Y N N 3.860 9.940 1.764 1.163 -1.116 -0.001 CAE 1DQ 6 1DQ NAG NAG N 0 1 Y N N 4.884 10.621 1.272 2.441 -0.709 -0.000 NAG 1DQ 7 1DQ CAD CAD C 0 1 Y N N 5.299 10.003 0.162 2.477 0.595 0.002 CAD 1DQ 8 1DQ NAF NAF N 0 1 Y N N 4.519 8.934 -0.038 1.210 1.064 -0.002 NAF 1DQ 9 1DQ H1 H1 H 0 1 N N N 3.306 10.175 2.661 0.823 -2.141 -0.003 H1 1DQ 10 1DQ H3 H3 H 0 1 N N N 6.122 10.313 -0.465 3.371 1.200 0.004 H3 1DQ 11 1DQ H4 H4 H 0 1 N N N 4.590 8.279 -0.791 0.941 1.995 -0.002 H4 1DQ 12 # 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 1DQ FAB CAI SING N N 1 1DQ NAF CAD SING Y N 2 1DQ NAF CAH SING Y N 3 1DQ CAD NAG DOUB Y N 4 1DQ CAH CAI SING N N 5 1DQ CAH CAE DOUB Y N 6 1DQ CAI FAC SING N N 7 1DQ CAI FAA SING N N 8 1DQ NAG CAE SING Y N 9 1DQ CAE H1 SING N N 10 1DQ CAD H3 SING N N 11 1DQ NAF H4 SING N N 12 # 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 1DQ SMILES ACDLabs 12.01 "FC(F)(F)c1cncn1" 1DQ InChI InChI 1.03 "InChI=1S/C4H3F3N2/c5-4(6,7)3-1-8-2-9-3/h1-2H,(H,8,9)" 1DQ InChIKey InChI 1.03 DFLGRTIPTPCKPJ-UHFFFAOYSA-N 1DQ SMILES_CANONICAL CACTVS 3.370 "FC(F)(F)c1[nH]cnc1" 1DQ SMILES CACTVS 3.370 "FC(F)(F)c1[nH]cnc1" 1DQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c([nH]cn1)C(F)(F)F" 1DQ SMILES "OpenEye OEToolkits" 1.7.6 "c1c([nH]cn1)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 1DQ "SYSTEMATIC NAME" ACDLabs 12.01 "5-(trifluoromethyl)-1H-imidazole" 1DQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-(trifluoromethyl)-1H-imidazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1DQ "Create component" 2012-12-13 RCSB 1DQ "Initial release" 2013-03-27 RCSB #