data_A1A52
# 
_chem_comp.id                                    A1A52 
_chem_comp.name                                  "N-cyclopropyl-1,4-dimethyl-5-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H17 F3 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-10 
_chem_comp.pdbx_modified_date                    2024-12-27 
_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                        338.328 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A52 
_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        9DIK 
_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 
A1A52 C01  C1  C 0 1 N N N N N N 3.842  14.366 22.063 -0.748 -2.681 -1.909 C01  A1A52 1  
A1A52 C04  C2  C 0 1 Y N N N N N 2.094  11.715 20.370 -2.599 -0.520 0.208  C04  A1A52 2  
A1A52 C05  C3  C 0 1 N N N N N N 1.505  11.077 19.125 -3.745 0.362  0.511  C05  A1A52 3  
A1A52 C08  C4  C 0 1 N N N N N N 1.235  11.264 16.626 -5.839 1.439  -0.116 C08  A1A52 4  
A1A52 C09  C5  C 0 1 N N N N N N 1.713  9.845  16.296 -7.136 1.203  -0.892 C09  A1A52 5  
A1A52 C10  C6  C 0 1 N N N N N N 2.373  11.048 15.615 -6.273 2.429  -1.199 C10  A1A52 6  
A1A52 C11  C7  C 0 1 Y N N N N N 2.232  11.153 21.644 -1.523 -0.829 1.073  C11  A1A52 7  
A1A52 C12  C8  C 0 1 Y N N N N N 2.887  12.095 22.423 -0.724 -1.666 0.372  C12  A1A52 8  
A1A52 C13  C9  C 0 1 N N N N N N 3.283  11.957 23.916 0.563  -2.286 0.853  C13  A1A52 9  
A1A52 C14  C10 C 0 1 Y N N N N N 2.226  12.471 24.912 1.717  -1.378 0.510  C14  A1A52 10 
A1A52 C15  C11 C 0 1 Y N N N N N 0.996  12.972 24.491 2.375  -1.508 -0.703 C15  A1A52 11 
A1A52 C16  C12 C 0 1 Y N N N N N 0.106  13.390 25.475 3.431  -0.652 -0.976 C16  A1A52 12 
A1A52 C17  C13 C 0 1 Y N N N N N 0.477  13.279 26.815 3.789  0.296  -0.037 C17  A1A52 13 
A1A52 C19  C14 C 0 1 Y N N N N N 2.519  12.396 26.272 2.128  -0.403 1.398  C19  A1A52 14 
A1A52 C20  C15 C 0 1 N N N N N N -0.486 13.730 27.914 4.935  1.232  -0.323 C20  A1A52 15 
A1A52 C24  C16 C 0 1 N N N N N N 1.730  9.779  22.115 -1.311 -0.330 2.479  C24  A1A52 16 
A1A52 F21  F1  F 0 1 N N N N N N -1.223 14.779 27.454 5.555  1.591  0.878  F21  A1A52 17 
A1A52 F22  F2  F 0 1 N N N N N N 0.231  14.097 29.016 5.861  0.595  -1.155 F22  A1A52 18 
A1A52 F23  F3  F 0 1 N N N N N N -1.305 12.687 28.227 4.451  2.381  -0.958 F23  A1A52 19 
A1A52 N02  N1  N 0 1 Y N N N N N 3.157  13.136 21.637 -1.294 -1.843 -0.839 N02  A1A52 20 
A1A52 N03  N2  N 0 1 Y N N N N N 2.675  12.922 20.360 -2.388 -1.174 -0.917 N03  A1A52 21 
A1A52 N07  N3  N 0 1 N N N N N N 1.708  11.819 17.886 -4.702 0.565  -0.416 N07  A1A52 22 
A1A52 N18  N4  N 0 1 Y N N N N N 1.649  12.798 27.181 3.140  0.391  1.107  N18  A1A52 23 
A1A52 O06  O1  O 0 1 N N N N N N 0.973  10.014 19.151 -3.825 0.904  1.596  O06  A1A52 24 
A1A52 H012 H1  H 0 0 N N N N N N 3.903  15.065 21.216 -1.135 -3.695 -1.810 H012 A1A52 25 
A1A52 H011 H2  H 0 0 N N N N N N 3.279  14.834 22.884 -1.040 -2.273 -2.876 H011 A1A52 26 
A1A52 H013 H3  H 0 0 N N N N N N 4.857  14.120 22.408 0.340  -2.700 -1.836 H013 A1A52 27 
A1A52 H081 H4  H 0 0 N N N N N N 0.257  11.578 16.233 -5.924 1.760  0.922  H081 A1A52 28 
A1A52 H092 H5  H 0 0 N N N N N N 1.069  9.170  15.714 -7.144 0.397  -1.625 H092 A1A52 29 
A1A52 H091 H6  H 0 0 N N N N N N 2.270  9.265  17.046 -8.075 1.367  -0.364 H091 A1A52 30 
A1A52 H102 H7  H 0 0 N N N N N N 3.403  11.332 15.877 -6.645 3.401  -0.873 H102 A1A52 31 
A1A52 H101 H8  H 0 0 N N N N N N 2.202  11.237 14.545 -5.714 2.430  -2.134 H101 A1A52 32 
A1A52 H132 H9  H 0 0 N N N N N N 3.463  10.892 24.126 0.518  -2.424 1.933  H132 A1A52 33 
A1A52 H131 H10 H 0 0 N N N N N N 4.211  12.524 24.078 0.704  -3.252 0.368  H131 A1A52 34 
A1A52 H151 H11 H 0 0 N N N N N N 0.744  13.033 23.443 2.073  -2.259 -1.419 H151 A1A52 35 
A1A52 H161 H12 H 0 0 N N N N N N -0.858 13.795 25.205 3.967  -0.725 -1.911 H161 A1A52 36 
A1A52 H191 H13 H 0 0 N N N N N N 3.474  12.002 26.588 1.617  -0.292 2.343  H191 A1A52 37 
A1A52 H243 H14 H 0 0 N N N N N N 2.517  9.027  21.956 -1.784 -1.015 3.183  H243 A1A52 38 
A1A52 H242 H15 H 0 0 N N N N N N 1.480  9.827  23.185 -0.243 -0.274 2.688  H242 A1A52 39 
A1A52 H241 H16 H 0 0 N N N N N N 0.834  9.500  21.541 -1.754 0.661  2.584  H241 A1A52 40 
A1A52 H071 H17 H 0 0 N N N N N N 2.170  12.706 17.902 -4.639 0.132  -1.282 H071 A1A52 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 
A1A52 C10 C09  SING N N 1  
A1A52 C10 C08  SING N N 2  
A1A52 C09 C08  SING N N 3  
A1A52 C08 N07  SING N N 4  
A1A52 N07 C05  SING N N 5  
A1A52 C05 O06  DOUB N N 6  
A1A52 C05 C04  SING N N 7  
A1A52 N03 C04  DOUB Y N 8  
A1A52 N03 N02  SING Y N 9  
A1A52 C04 C11  SING Y N 10 
A1A52 N02 C01  SING N N 11 
A1A52 N02 C12  SING Y N 12 
A1A52 C11 C24  SING N N 13 
A1A52 C11 C12  DOUB Y N 14 
A1A52 C12 C13  SING N N 15 
A1A52 C13 C14  SING N N 16 
A1A52 C15 C14  DOUB Y N 17 
A1A52 C15 C16  SING Y N 18 
A1A52 C14 C19  SING Y N 19 
A1A52 C16 C17  DOUB Y N 20 
A1A52 C19 N18  DOUB Y N 21 
A1A52 C17 N18  SING Y N 22 
A1A52 C17 C20  SING N N 23 
A1A52 F21 C20  SING N N 24 
A1A52 C20 F23  SING N N 25 
A1A52 C20 F22  SING N N 26 
A1A52 C01 H012 SING N N 27 
A1A52 C01 H011 SING N N 28 
A1A52 C01 H013 SING N N 29 
A1A52 C08 H081 SING N N 30 
A1A52 C09 H092 SING N N 31 
A1A52 C09 H091 SING N N 32 
A1A52 C10 H102 SING N N 33 
A1A52 C10 H101 SING N N 34 
A1A52 C13 H132 SING N N 35 
A1A52 C13 H131 SING N N 36 
A1A52 C15 H151 SING N N 37 
A1A52 C16 H161 SING N N 38 
A1A52 C19 H191 SING N N 39 
A1A52 C24 H243 SING N N 40 
A1A52 C24 H242 SING N N 41 
A1A52 C24 H241 SING N N 42 
A1A52 N07 H071 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 
A1A52 SMILES           ACDLabs              14.52 "Cc1c(Cc2ccc(nc2)C(F)(F)F)n(C)nc1C(=O)NC1CC1"                                                                                     
A1A52 InChI            InChI                1.06  "InChI=1S/C16H17F3N4O/c1-9-12(7-10-3-6-13(20-8-10)16(17,18)19)23(2)22-14(9)15(24)21-11-4-5-11/h3,6,8,11H,4-5,7H2,1-2H3,(H,21,24)" 
A1A52 InChIKey         InChI                1.06  AMRWUDNUTGWQIA-UHFFFAOYSA-N                                                                                                       
A1A52 SMILES_CANONICAL CACTVS               3.385 "Cn1nc(C(=O)NC2CC2)c(C)c1Cc3ccc(nc3)C(F)(F)F"                                                                                     
A1A52 SMILES           CACTVS               3.385 "Cn1nc(C(=O)NC2CC2)c(C)c1Cc3ccc(nc3)C(F)(F)F"                                                                                     
A1A52 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(n(nc1C(=O)NC2CC2)C)Cc3ccc(nc3)C(F)(F)F"                                                                                     
A1A52 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(n(nc1C(=O)NC2CC2)C)Cc3ccc(nc3)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 
A1A52 "SYSTEMATIC NAME" ACDLabs              14.52 "N-cyclopropyl-1,4-dimethyl-5-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrazole-3-carboxamide" 
A1A52 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-cyclopropyl-1,4-dimethyl-5-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyrazole-3-carboxamide"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A52 "Create component" 2024-09-10 RCSB 
A1A52 "Initial release"  2025-01-01 RCSB 
# 
