data_T9Y
#

_chem_comp.id                                   T9Y
_chem_comp.name                                 "ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H7 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                    2020-03-18
_chem_comp.pdbx_modified_date                   2020-06-05
_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                       208.138
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    T9Y
_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       5QYF
_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
T9Y  C4  C1  C  0  1  Y  N  N  10.165  -1.847  -11.641   0.246   2.245   0.004  C4  T9Y   1  
T9Y  C5  C2  C  0  1  Y  N  N  10.622   0.198  -12.343  -1.245   0.562   0.002  C5  T9Y   2  
T9Y  C6  C3  C  0  1  N  N  N  10.800   1.673  -12.514  -1.877  -0.806   0.001  C6  T9Y   3  
T9Y  N1  N1  N  0  1  Y  N  N  10.790  -0.591  -13.386  -1.895   1.737  -0.005  N1  T9Y   4  
T9Y  F2  F1  F  0  1  N  N  N  11.851   2.146  -11.846  -1.473  -1.505  -1.142  F2  T9Y   5  
T9Y  F   F2  F  0  1  N  N  N  10.982   2.005  -13.793  -1.473  -1.507   1.142  F   T9Y   6  
T9Y  F1  F3  F  0  1  N  N  N   9.759   2.349  -12.065  -3.270  -0.677   0.001  F1  T9Y   7  
T9Y  N   N2  N  0  1  Y  N  N  10.501  -1.835  -12.933  -0.949   2.768  -0.000  N   T9Y   8  
T9Y  C3  C4  C  0  1  Y  N  N  10.228  -0.545  -11.202   0.108   0.839   0.002  C3  T9Y   9  
T9Y  C2  C5  C  0  1  N  N  N   9.911  -0.105   -9.821   1.202  -0.148   0.000  C2  T9Y  10  
T9Y  O1  O1  O  0  1  N  N  N   9.477  -0.832   -8.961   0.948  -1.336  -0.002  O1  T9Y  11  
T9Y  O   O2  O  0  1  N  N  N  10.161   1.193   -9.635   2.484   0.268   0.001  O   T9Y  12  
T9Y  C1  C6  C  0  1  N  N  N   9.887   1.729   -8.307   3.510  -0.759  -0.001  C1  T9Y  13  
T9Y  C   C7  C  0  1  N  N  N   8.409   1.797   -8.135   4.891  -0.101  -0.001  C   T9Y  14  
T9Y  H1  H1  H  0  1  N  N  N   9.896  -2.712  -11.054   1.178   2.792   0.004  H1  T9Y  15  
T9Y  H2  H2  H  0  1  N  N  N  11.070  -0.329  -14.310  -2.858   1.852  -0.009  H2  T9Y  16  
T9Y  H3  H3  H  0  1  N  N  N  10.322   1.070   -7.541   3.403  -1.381   0.888  H3  T9Y  17  
T9Y  H4  H4  H  0  1  N  N  N  10.321   2.736   -8.214   3.403  -1.378  -0.892  H4  T9Y  18  
T9Y  H5  H5  H  0  1  N  N  N   8.173   2.199   -7.139   5.661  -0.872  -0.002  H5  T9Y  19  
T9Y  H6  H6  H  0  1  N  N  N   7.980   2.454   -8.906   4.997   0.521  -0.890  H6  T9Y  20  
T9Y  H7  H7  H  0  1  N  N  N   7.982   0.788   -8.234   4.998   0.518   0.890  H7  T9Y  21  
#   #
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
T9Y  F   C6  SING  N  N   1  
T9Y  N1  N   SING  Y  N   2  
T9Y  N1  C5  SING  Y  N   3  
T9Y  N   C4  DOUB  Y  N   4  
T9Y  C6  C5  SING  N  N   5  
T9Y  C6  F1  SING  N  N   6  
T9Y  C6  F2  SING  N  N   7  
T9Y  C5  C3  DOUB  Y  N   8  
T9Y  C4  C3  SING  Y  N   9  
T9Y  C3  C2  SING  N  N  10  
T9Y  C2  O   SING  N  N  11  
T9Y  C2  O1  DOUB  N  N  12  
T9Y  O   C1  SING  N  N  13  
T9Y  C1  C   SING  N  N  14  
T9Y  C4  H1  SING  N  N  15  
T9Y  N1  H2  SING  N  N  16  
T9Y  C1  H3  SING  N  N  17  
T9Y  C1  H4  SING  N  N  18  
T9Y  C   H5  SING  N  N  19  
T9Y  C   H6  SING  N  N  20  
T9Y  C   H7  SING  N  N  21  
#   #
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
T9Y  SMILES            ACDLabs               12.01  "c1c(c(C(F)(F)F)nn1)C(OCC)=O"  
T9Y  InChI             InChI                 1.03   "InChI=1S/C7H7F3N2O2/c1-2-14-6(13)4-3-11-12-5(4)7(8,9)10/h3H,2H2,1H3,(H,11,12)"  
T9Y  InChIKey          InChI                 1.03   VYXIHSAEOXPAEY-UHFFFAOYSA-N  
T9Y  SMILES_CANONICAL  CACTVS                3.385  "CCOC(=O)c1cn[nH]c1C(F)(F)F"  
T9Y  SMILES            CACTVS                3.385  "CCOC(=O)c1cn[nH]c1C(F)(F)F"  
T9Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCOC(=O)c1cn[nH]c1C(F)(F)F"  
T9Y  SMILES            "OpenEye OEToolkits"  2.0.7  "CCOC(=O)c1cn[nH]c1C(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
T9Y  "SYSTEMATIC NAME"  ACDLabs               12.01  "ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate"  
T9Y  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "ethyl 5-(trifluoromethyl)-1~{H}-pyrazole-4-carboxylate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
T9Y  "Create component"  2020-03-18  RCSB  
T9Y  "Initial release"   2020-06-10  RCSB  
##
