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  
##
