data_A1JOT
# 
_chem_comp.id                                    A1JOT 
_chem_comp.name                                  "3-[5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H15 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                     2025-09-10 
_chem_comp.pdbx_modified_date                    2025-10-10 
_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                        360.330 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JOT 
_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        9SMQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JOT C2  C1  C 0 1 N N N N N N 28.268 10.426 4.263  -5.630 -1.617 -0.227 C2  A1JOT 1  
A1JOT C3  C2  C 0 1 N N N N N N 27.304 11.594 4.142  -4.189 -1.190 -0.332 C3  A1JOT 2  
A1JOT C4  C3  C 0 1 N N N N N N 27.724 12.874 4.854  -3.957 0.043  0.544  C4  A1JOT 3  
A1JOT C5  C4  C 0 1 Y N N N N N 28.160 12.764 6.279  -2.516 0.470  0.439  C5  A1JOT 4  
A1JOT C6  C5  C 0 1 Y N N N N N 29.440 12.447 6.759  -2.068 1.740  0.077  C6  A1JOT 5  
A1JOT O1  O1  O 0 1 N N N N N N 29.258 10.365 3.465  -6.395 -0.996 0.473  O1  A1JOT 6  
A1JOT C7  C6  C 0 1 Y N N N N N 29.337 12.429 8.133  -0.701 1.725  0.100  C7  A1JOT 7  
A1JOT C8  C7  C 0 1 Y N N N N N 30.385 12.198 9.152  0.193  2.860  -0.216 C8  A1JOT 8  
A1JOT C9  C8  C 0 1 Y N N N N N 31.141 11.030 9.147  1.489  2.624  -0.678 C9  A1JOT 9  
A1JOT C10 C9  C 0 1 Y N N N N N 32.107 10.818 10.118 2.318  3.687  -0.971 C10 A1JOT 10 
A1JOT C11 C10 C 0 1 Y N N N N N 32.330 11.767 11.104 1.868  4.984  -0.808 C11 A1JOT 11 
A1JOT C12 C11 C 0 1 Y N N N N N 31.587 12.927 11.117 0.585  5.226  -0.351 C12 A1JOT 12 
A1JOT C13 C12 C 0 1 Y N N N N N 30.620 13.147 10.150 -0.257 4.172  -0.060 C13 A1JOT 13 
A1JOT N14 N1  N 0 1 Y N N N N N 27.298 12.937 7.274  -1.475 -0.289 0.678  N14 A1JOT 14 
A1JOT N15 N2  N 0 1 Y N N N N N 28.031 12.728 8.413  -0.315 0.468  0.469  N15 A1JOT 15 
A1JOT C16 C13 C 0 1 Y N N N N N 27.384 12.821 9.679  1.003  0.019  0.616  C16 A1JOT 16 
A1JOT C17 C14 C 0 1 Y N N N N N 27.410 11.735 10.549 1.931  0.795  1.297  C17 A1JOT 17 
A1JOT C18 C15 C 0 1 Y N N N N N 26.902 11.867 11.826 3.230  0.348  1.441  C18 A1JOT 18 
A1JOT C19 C16 C 0 1 Y N N N N N 26.367 13.065 12.237 3.607  -0.870 0.906  C19 A1JOT 19 
A1JOT C20 C17 C 0 1 Y N N N N N 26.338 14.153 11.375 2.685  -1.645 0.227  C20 A1JOT 20 
A1JOT C21 C18 C 0 1 N N N N N N 25.812 15.465 11.850 3.100  -2.972 -0.354 C21 A1JOT 21 
A1JOT F22 F1  F 0 1 N N N N N N 25.858 15.571 13.194 4.453  -3.200 -0.078 F22 A1JOT 22 
A1JOT F23 F2  F 0 1 N N N N N N 24.542 15.614 11.501 2.331  -3.992 0.216  F23 A1JOT 23 
A1JOT F24 F3  F 0 1 N N N N N N 26.517 16.518 11.363 2.903  -2.958 -1.739 F24 A1JOT 24 
A1JOT C25 C19 C 0 1 Y N N N N N 26.845 14.031 10.088 1.383  -1.207 0.085  C25 A1JOT 25 
A1JOT O26 O2  O 0 1 N N N N N N 27.999 9.578  5.140  -6.066 -2.684 -0.915 O26 A1JOT 26 
A1JOT H1  H1  H 0 1 N N N N N N 27.186 11.825 3.073  -3.544 -2.002 0.004  H1  A1JOT 27 
A1JOT H2  H2  H 0 1 N N N N N N 26.336 11.278 4.558  -3.957 -0.947 -1.369 H2  A1JOT 28 
A1JOT H3  H3  H 0 1 N N N N N N 28.561 13.306 4.286  -4.602 0.854  0.208  H3  A1JOT 29 
A1JOT H4  H4  H 0 1 N N N N N N 26.867 13.563 4.825  -4.189 -0.200 1.581  H4  A1JOT 30 
A1JOT H5  H5  H 0 1 N N N N N N 30.326 12.256 6.171  -2.690 2.586  -0.176 H5  A1JOT 31 
A1JOT H6  H6  H 0 1 N N N N N N 30.974 10.285 8.383  1.841  1.611  -0.805 H6  A1JOT 32 
A1JOT H7  H7  H 0 1 N N N N N N 32.689 9.909  10.107 3.321  3.505  -1.327 H7  A1JOT 33 
A1JOT H8  H8  H 0 1 N N N N N N 33.083 11.597 11.859 2.521  5.813  -1.038 H8  A1JOT 34 
A1JOT H9  H9  H 0 1 N N N N N N 31.759 13.668 11.884 0.239  6.241  -0.225 H9  A1JOT 35 
A1JOT H10 H10 H 0 1 N N N N N N 30.043 14.060 10.168 -1.260 4.361  0.292  H10 A1JOT 36 
A1JOT H11 H11 H 0 1 N N N N N N 27.826 10.792 10.226 1.638  1.747  1.714  H11 A1JOT 37 
A1JOT H12 H12 H 0 1 N N N N N N 26.925 11.027 12.504 3.952  0.952  1.971  H12 A1JOT 38 
A1JOT H13 H13 H 0 1 N N N N N N 25.967 13.160 13.236 4.623  -1.217 1.020  H13 A1JOT 39 
A1JOT H14 H14 H 0 1 N N N N N N 26.820 14.872 9.411  0.663  -1.815 -0.442 H14 A1JOT 40 
A1JOT H15 H15 H 0 1 N N N N N N 28.646 8.883  5.118  -6.999 -2.919 -0.816 H15 A1JOT 41 
# 
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 
A1JOT O1  C2  DOUB N N 1  
A1JOT C3  C2  SING N N 2  
A1JOT C3  C4  SING N N 3  
A1JOT C2  O26 SING N N 4  
A1JOT C4  C5  SING N N 5  
A1JOT C5  C6  SING Y N 6  
A1JOT C5  N14 DOUB Y N 7  
A1JOT C6  C7  DOUB Y N 8  
A1JOT N14 N15 SING Y N 9  
A1JOT C7  N15 SING Y N 10 
A1JOT C7  C8  SING N N 11 
A1JOT N15 C16 SING N N 12 
A1JOT C9  C8  DOUB Y N 13 
A1JOT C9  C10 SING Y N 14 
A1JOT C8  C13 SING Y N 15 
A1JOT C16 C25 DOUB Y N 16 
A1JOT C16 C17 SING Y N 17 
A1JOT C25 C20 SING Y N 18 
A1JOT C10 C11 DOUB Y N 19 
A1JOT C13 C12 DOUB Y N 20 
A1JOT C17 C18 DOUB Y N 21 
A1JOT C11 C12 SING Y N 22 
A1JOT F24 C21 SING N N 23 
A1JOT C20 C21 SING N N 24 
A1JOT C20 C19 DOUB Y N 25 
A1JOT F23 C21 SING N N 26 
A1JOT C18 C19 SING Y N 27 
A1JOT C21 F22 SING N N 28 
A1JOT C3  H1  SING N N 29 
A1JOT C3  H2  SING N N 30 
A1JOT C4  H3  SING N N 31 
A1JOT C4  H4  SING N N 32 
A1JOT C6  H5  SING N N 33 
A1JOT C9  H6  SING N N 34 
A1JOT C10 H7  SING N N 35 
A1JOT C11 H8  SING N N 36 
A1JOT C12 H9  SING N N 37 
A1JOT C13 H10 SING N N 38 
A1JOT C17 H11 SING N N 39 
A1JOT C18 H12 SING N N 40 
A1JOT C19 H13 SING N N 41 
A1JOT C25 H14 SING N N 42 
A1JOT O26 H15 SING N N 43 
# 
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 
A1JOT InChI            InChI                1.06  "InChI=1S/C19H15F3N2O2/c20-19(21,22)14-7-4-8-16(11-14)24-17(13-5-2-1-3-6-13)12-15(23-24)9-10-18(25)26/h1-8,11-12H,9-10H2,(H,25,26)" 
A1JOT InChIKey         InChI                1.06  HDOULFPBAFNSDF-UHFFFAOYSA-N                                                                                                         
A1JOT SMILES_CANONICAL CACTVS               3.385 "OC(=O)CCc1cc(n(n1)c2cccc(c2)C(F)(F)F)c3ccccc3"                                                                                     
A1JOT SMILES           CACTVS               3.385 "OC(=O)CCc1cc(n(n1)c2cccc(c2)C(F)(F)F)c3ccccc3"                                                                                     
A1JOT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2cc(nn2c3cccc(c3)C(F)(F)F)CCC(=O)O"                                                                                     
A1JOT SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2cc(nn2c3cccc(c3)C(F)(F)F)CCC(=O)O"                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1JOT 
_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        "3-[5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JOT "Create component" 2025-09-10 PDBE 
A1JOT "Initial release"  2025-10-15 RCSB 
# 
