data_A1AYU
# 
_chem_comp.id                                    A1AYU 
_chem_comp.name                                  "2-phenyl-5-(trifluoromethyl)-1,2-dihydro-3H-pyrazol-3-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H7 F3 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-11 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        228.171 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AYU 
_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        7HAQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1AYU C1  C1  C 0 1 N N N N N N -0.018 -12.517 -22.532 3.039  0.397  -0.001 C1  A1AYU 1  
A1AYU C2  C2  C 0 1 N N N N N N -0.980 -11.745 -23.319 1.631  -0.141 -0.000 C2  A1AYU 2  
A1AYU C10 C3  C 0 1 Y N N N N N -1.486 -7.762  -25.019 -2.309 1.449  -0.002 C10 A1AYU 3  
A1AYU C3  C4  C 0 1 N N N N N N -2.339 -11.896 -23.365 1.285  -1.444 0.001  C3  A1AYU 4  
A1AYU C4  C5  C 0 1 N N N N N N -2.808 -10.918 -24.202 -0.127 -1.524 0.001  C4  A1AYU 5  
A1AYU C5  C6  C 0 1 Y N N N N N -1.643 -9.057  -25.519 -1.956 0.106  -0.001 C5  A1AYU 6  
A1AYU C6  C7  C 0 1 Y N N N N N -1.751 -9.287  -26.886 -2.944 -0.869 -0.001 C6  A1AYU 7  
A1AYU C7  C8  C 0 1 Y N N N N N -1.666 -8.216  -27.756 -4.275 -0.501 -0.001 C7  A1AYU 8  
A1AYU C8  C9  C 0 1 Y N N N N N -1.538 -6.912  -27.260 -4.624 0.837  -0.002 C8  A1AYU 9  
A1AYU C9  C10 C 0 1 Y N N N N N -1.461 -6.678  -25.899 -3.642 1.811  0.003  C9  A1AYU 10 
A1AYU F1  F1  F 0 1 N N N N N N -0.421 -12.625 -21.266 3.239  1.179  1.141  F1  A1AYU 11 
A1AYU F2  F2  F 0 1 N N N N N N 0.135  -13.747 -23.039 3.945  -0.669 -0.001 F2  A1AYU 12 
A1AYU F3  F3  F 0 1 N N N N N N 1.153  -11.918 -22.579 3.239  1.179  -1.143 F3  A1AYU 13 
A1AYU N1  N1  N 0 1 N N N N N N -1.714 -10.175 -24.640 -0.607 -0.263 -0.000 N1  A1AYU 14 
A1AYU N2  N2  N 0 1 N N N N N N -0.585 -10.688 -24.044 0.490  0.609  0.005  N2  A1AYU 15 
A1AYU O1  O1  O 0 1 N N N N N N -3.945 -10.666 -24.571 -0.790 -2.546 0.001  O1  A1AYU 16 
A1AYU H7  H1  H 0 1 N N N N N N -1.384 -7.600  -23.956 -1.543 2.210  -0.001 H7  A1AYU 17 
A1AYU H1  H2  H 0 1 N N N N N N -2.926 -12.639 -22.845 1.967  -2.282 0.001  H1  A1AYU 18 
A1AYU H3  H3  H 0 1 N N N N N N -1.899 -10.288 -27.263 -2.673 -1.914 -0.000 H3  A1AYU 19 
A1AYU H4  H4  H 0 1 N N N N N N -1.698 -8.385  -28.822 -5.045 -1.259 -0.002 H4  A1AYU 20 
A1AYU H5  H5  H 0 1 N N N N N N -1.499 -6.080  -27.948 -5.666 1.123  -0.003 H5  A1AYU 21 
A1AYU H6  H6  H 0 1 N N N N N N -1.382 -5.669  -25.521 -3.918 2.855  0.002  H6  A1AYU 22 
A1AYU H2  H7  H 0 1 N N N N N N 0.073  -10.974 -24.741 0.446  1.578  0.009  H2  A1AYU 23 
# 
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 
A1AYU F1  C1  SING N N 1  
A1AYU C1  F2  SING N N 2  
A1AYU C1  F3  SING N N 3  
A1AYU C1  C2  SING N N 4  
A1AYU C2  C3  DOUB N N 5  
A1AYU C3  C4  SING N N 6  
A1AYU C4  O1  DOUB N N 7  
A1AYU C4  N1  SING N N 8  
A1AYU N1  N2  SING N N 9  
A1AYU N1  C5  SING N N 10 
A1AYU C5  C6  DOUB Y N 11 
A1AYU C6  C7  SING Y N 12 
A1AYU C7  C8  DOUB Y N 13 
A1AYU C8  C9  SING Y N 14 
A1AYU C9  C10 DOUB Y N 15 
A1AYU C2  N2  SING N N 16 
A1AYU C5  C10 SING Y N 17 
A1AYU C10 H7  SING N N 18 
A1AYU C3  H1  SING N N 19 
A1AYU C6  H3  SING N N 20 
A1AYU C7  H4  SING N N 21 
A1AYU C8  H5  SING N N 22 
A1AYU C9  H6  SING N N 23 
A1AYU N2  H2  SING N N 24 
# 
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 
A1AYU SMILES           ACDLabs              12.01 "FC(F)(F)C1=CC(=O)N(N1)c1ccccc1"                                           
A1AYU InChI            InChI                1.06  "InChI=1S/C10H7F3N2O/c11-10(12,13)8-6-9(16)15(14-8)7-4-2-1-3-5-7/h1-6,14H" 
A1AYU InChIKey         InChI                1.06  PSQCMVQGPMFFCX-UHFFFAOYSA-N                                                
A1AYU SMILES_CANONICAL CACTVS               3.385 "FC(F)(F)C1=CC(=O)N(N1)c2ccccc2"                                           
A1AYU SMILES           CACTVS               3.385 "FC(F)(F)C1=CC(=O)N(N1)c2ccccc2"                                           
A1AYU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)N2C(=O)C=C(N2)C(F)(F)F"                                         
A1AYU SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)N2C(=O)C=C(N2)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 
A1AYU "SYSTEMATIC NAME" ACDLabs              12.01 "2-phenyl-5-(trifluoromethyl)-1,2-dihydro-3H-pyrazol-3-one" 
A1AYU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-phenyl-5-(trifluoromethyl)-1~{H}-pyrazol-3-one"          
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AYU "Create component" 2024-07-11 RCSB 
A1AYU "Initial release"  2025-03-26 RCSB 
# 
