data_46R # _chem_comp.id 46R _chem_comp.name "N-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H5 F3 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-11 _chem_comp.pdbx_modified_date 2016-02-12 _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 194.111 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 46R _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 4Y4E _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 46R N1 N1 N 0 1 Y N N 19.958 11.056 110.798 2.328 1.109 -0.000 N1 46R 1 46R C2 C1 C 0 1 Y N N 21.834 11.021 109.548 3.408 -0.790 -0.000 C2 46R 2 46R C3 C2 C 0 1 Y N N 21.278 10.990 110.835 2.121 -0.184 -0.000 C3 46R 3 46R C5 C3 C 0 1 N N N 21.808 10.390 114.516 -1.627 -0.844 0.000 C5 46R 4 46R C6 C4 C 0 1 N N N 21.893 11.830 115.190 -2.752 0.193 0.000 C6 46R 5 46R F2 F1 F 0 1 N N N 20.695 12.378 115.353 -2.648 0.994 -1.142 F2 46R 6 46R F F2 F 0 1 N N N 22.609 12.681 114.466 -3.989 -0.460 0.000 F 46R 7 46R F1 F3 F 0 1 N N N 22.458 11.787 116.384 -2.647 0.994 1.142 F1 46R 8 46R N N2 N 0 1 N N N 21.268 10.518 113.174 -0.332 -0.160 -0.000 N 46R 9 46R C4 C5 C 0 1 N N N 22.000 10.899 112.128 0.809 -0.877 -0.000 C4 46R 10 46R O O1 O 0 1 N N N 23.198 11.164 112.213 0.764 -2.091 0.000 O 46R 11 46R O1 O2 O 0 1 Y N N 19.640 11.134 109.421 3.509 1.367 0.000 O1 46R 12 46R C1 C6 C 0 1 Y N N 20.793 11.110 108.713 4.262 0.259 0.000 C1 46R 13 46R H1 H1 H 0 1 N N N 22.881 10.981 109.286 3.648 -1.844 -0.000 H1 46R 14 46R H2 H2 H 0 1 N N N 21.152 9.742 115.116 -1.708 -1.468 0.890 H2 46R 15 46R H3 H3 H 0 1 N N N 22.814 9.948 114.466 -1.708 -1.468 -0.890 H3 46R 16 46R H4 H4 H 0 1 N N N 20.301 10.310 113.028 -0.295 0.809 -0.000 H4 46R 17 46R H5 H5 H 0 1 N N N 20.862 11.156 107.636 5.341 0.212 0.001 H5 46R 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 46R C1 O1 SING Y N 1 46R C1 C2 DOUB Y N 2 46R O1 N1 SING Y N 3 46R C2 C3 SING Y N 4 46R N1 C3 DOUB Y N 5 46R C3 C4 SING N N 6 46R C4 O DOUB N N 7 46R C4 N SING N N 8 46R N C5 SING N N 9 46R F C6 SING N N 10 46R C5 C6 SING N N 11 46R C6 F2 SING N N 12 46R C6 F1 SING N N 13 46R C2 H1 SING N N 14 46R C5 H2 SING N N 15 46R C5 H3 SING N N 16 46R N H4 SING N N 17 46R C1 H5 SING N N 18 # 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 46R SMILES ACDLabs 12.01 "O=C(NCC(F)(F)F)c1nocc1" 46R InChI InChI 1.03 "InChI=1S/C6H5F3N2O2/c7-6(8,9)3-10-5(12)4-1-2-13-11-4/h1-2H,3H2,(H,10,12)" 46R InChIKey InChI 1.03 OOPKAKDUIYDDGZ-UHFFFAOYSA-N 46R SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)CNC(=O)c1ccon1" 46R SMILES CACTVS 3.385 "FC(F)(F)CNC(=O)c1ccon1" 46R SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1conc1C(=O)NCC(F)(F)F" 46R SMILES "OpenEye OEToolkits" 1.9.2 "c1conc1C(=O)NCC(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 46R "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide" 46R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[2,2,2-tris(fluoranyl)ethyl]-1,2-oxazole-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 46R "Create component" 2015-02-11 EBI 46R "Initial release" 2016-02-17 RCSB #