data_NXE # _chem_comp.id NXE _chem_comp.name "~{N}-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethanamide" _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 2020-01-02 _chem_comp.pdbx_modified_date 2020-01-10 _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 NXE _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 6TTI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 NXE C1 C1 C 0 1 N N N 43.646 58.831 49.577 4.794 -0.676 0.001 C1 NXE 1 NXE C2 C2 C 0 1 N N N 42.187 58.869 49.924 3.416 -0.064 -0.001 C2 NXE 2 NXE N4 N1 N 0 1 N N N 41.364 58.161 49.097 2.327 -0.858 0.000 N4 NXE 3 NXE C5 C3 C 0 1 Y N N 39.980 58.058 49.168 1.059 -0.295 -0.001 C5 NXE 4 NXE C6 C4 C 0 1 Y N N 39.117 58.897 49.864 -0.133 -0.960 -0.000 C6 NXE 5 NXE C7 C5 C 0 1 Y N N 37.815 58.420 49.661 -1.096 0.069 -0.001 C7 NXE 6 NXE O9 O1 O 0 1 Y N N 39.200 57.097 48.558 0.758 1.014 0.004 O9 NXE 7 NXE C10 C6 C 0 1 N N N 36.513 58.974 50.186 -2.594 -0.098 -0.000 C10 NXE 8 NXE O3 O2 O 0 1 N N N 41.768 59.499 50.891 3.289 1.141 -0.002 O3 NXE 9 NXE N8 N2 N 0 1 Y N N 37.831 57.323 48.871 -0.437 1.194 -0.002 N8 NXE 10 NXE F11 F1 F 0 1 N N N 36.699 59.899 51.131 -3.184 0.985 -0.660 F11 NXE 11 NXE F12 F2 F 0 1 N N N 35.786 59.556 49.231 -2.931 -1.285 -0.658 F12 NXE 12 NXE F13 F3 F 0 1 N N N 35.737 58.032 50.723 -3.057 -0.148 1.319 F13 NXE 13 NXE H1 H1 H 0 1 N N N 44.212 59.431 50.304 5.125 -0.822 1.028 H1 NXE 14 NXE H2 H2 H 0 1 N N N 44.002 57.791 49.604 4.765 -1.638 -0.512 H2 NXE 15 NXE H3 H3 H 0 1 N N N 43.794 59.243 48.568 5.487 -0.011 -0.514 H3 NXE 16 NXE H4 H4 H 0 1 N N N 41.808 57.659 48.355 2.429 -1.822 0.001 H4 NXE 17 NXE H5 H5 H 0 1 N N N 39.398 59.758 50.453 -0.300 -2.027 -0.000 H5 NXE 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 NXE O9 N8 SING Y N 1 NXE O9 C5 SING Y N 2 NXE N8 C7 DOUB Y N 3 NXE N4 C5 SING N N 4 NXE N4 C2 SING N N 5 NXE C5 C6 DOUB Y N 6 NXE F12 C10 SING N N 7 NXE C1 C2 SING N N 8 NXE C7 C6 SING Y N 9 NXE C7 C10 SING N N 10 NXE C2 O3 DOUB N N 11 NXE C10 F13 SING N N 12 NXE C10 F11 SING N N 13 NXE C1 H1 SING N N 14 NXE C1 H2 SING N N 15 NXE C1 H3 SING N N 16 NXE N4 H4 SING N N 17 NXE C6 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 NXE InChI InChI 1.03 "InChI=1S/C6H5F3N2O2/c1-3(12)10-5-2-4(11-13-5)6(7,8)9/h2H,1H3,(H,10,12)" NXE InChIKey InChI 1.03 KKHMJANPVRFCAR-UHFFFAOYSA-N NXE SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1onc(c1)C(F)(F)F" NXE SMILES CACTVS 3.385 "CC(=O)Nc1onc(c1)C(F)(F)F" NXE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1cc(no1)C(F)(F)F" NXE SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1cc(no1)C(F)(F)F" # _pdbx_chem_comp_identifier.comp_id NXE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NXE "Create component" 2020-01-02 PDBE NXE "Initial release" 2020-01-15 RCSB ##