data_A1B12
# 
_chem_comp.id                                    A1B12 
_chem_comp.name                                  "(3S)-1-{(2R)-2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanoyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H19 F3 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-21 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        332.321 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B12 
_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        7I3M 
_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 
A1B12 N1  N1  N 0 1 N N N N N N 11.034 15.441 17.498 -5.869 0.160  -1.639 N1  A1B12 1  
A1B12 N3  N2  N 0 1 Y N N N N N 7.377  11.098 24.761 3.807  -0.631 -0.844 N3  A1B12 2  
A1B12 C4  C1  C 0 1 N N N N N N 11.789 16.129 21.972 -2.544 2.055  0.570  C4  A1B12 3  
A1B12 C5  C2  C 0 1 N N N N N N 11.595 16.738 20.585 -3.894 1.413  0.242  C5  A1B12 4  
A1B12 C6  C3  C 0 1 N N S N N N 10.549 15.933 19.807 -3.668 0.101  -0.512 C6  A1B12 5  
A1B12 C7  C4  C 0 1 N N N N N N 10.514 16.321 18.340 -4.998 -0.515 -0.862 C7  A1B12 6  
A1B12 C8  C5  C 0 1 N N N N N N 9.234  16.142 20.559 -2.877 -0.864 0.377  C8  A1B12 7  
A1B12 C10 C6  C 0 1 Y N N N N N 6.474  13.170 24.985 2.409  -1.923 0.307  C10 A1B12 8  
A1B12 C13 C7  C 0 1 N N N N N N 9.423  11.539 23.556 2.829  1.651  -0.483 C13 A1B12 9  
A1B12 F2  F1  F 0 1 N N N N N N 9.420  10.249 23.269 3.823  2.072  -1.373 F2  A1B12 10 
A1B12 F   F2  F 0 1 N N N N N N 9.700  12.171 22.408 3.025  2.263  0.759  F   A1B12 11 
A1B12 F1  F3  F 0 1 N N N N N N 10.452 11.707 24.357 1.572  2.008  -0.985 F1  A1B12 12 
A1B12 C12 C8  C 0 1 Y N N N N N 8.129  12.004 24.186 2.899  0.154  -0.323 C12 A1B12 13 
A1B12 N2  N3  N 0 1 Y N N N N N 6.361  11.860 25.272 3.519  -1.947 -0.460 N2  A1B12 14 
A1B12 C11 C9  C 0 1 N N N N N N 5.359  11.234 26.125 4.287  -3.139 -0.827 C11 A1B12 15 
A1B12 C9  C10 C 0 1 Y N N N N N 7.629  13.306 24.299 2.005  -0.635 0.408  C9  A1B12 16 
A1B12 C1  C11 C 0 1 N N S N N N 8.242  14.641 23.913 0.805  -0.139 1.172  C1  A1B12 17 
A1B12 C   C12 C 0 1 N N N N N N 7.475  15.815 24.537 0.955  -0.505 2.650  C   A1B12 18 
A1B12 C2  C13 C 0 1 N N N N N N 8.331  14.827 22.407 -0.442 -0.781 0.620  C2  A1B12 19 
A1B12 O   O1  O 0 1 N N N N N N 7.454  14.403 21.677 -0.366 -1.820 0.000  O   A1B12 20 
A1B12 N   N4  N 0 1 N N N N N N 9.332  15.604 21.924 -1.642 -0.199 0.816  N   A1B12 21 
A1B12 O1  O2  O 0 1 N N N N N N 10.032 17.400 17.976 -5.285 -1.617 -0.445 O1  A1B12 22 
A1B12 C3  C14 C 0 1 N N N N N N 10.476 16.068 22.739 -1.740 1.112  1.471  C3  A1B12 23 
A1B12 H12 H1  H 0 1 N N N N N N 11.049 15.636 16.517 -5.639 1.042  -1.972 H12 A1B12 24 
A1B12 H11 H2  H 0 1 N N N N N N 11.412 14.582 17.843 -6.723 -0.237 -1.868 H11 A1B12 25 
A1B12 H7  H3  H 0 1 N N N N N N 12.505 16.744 22.536 -1.993 2.234  -0.354 H7  A1B12 26 
A1B12 H8  H4  H 0 1 N N N N N N 12.188 15.110 21.863 -2.707 3.001  1.085  H8  A1B12 27 
A1B12 H9  H5  H 0 1 N N N N N N 11.253 17.778 20.687 -4.435 1.212  1.167  H9  A1B12 28 
A1B12 H10 H6  H 0 1 N N N N N N 12.551 16.718 20.040 -4.478 2.092  -0.379 H10 A1B12 29 
A1B12 H1  H7  H 0 1 N N N N N N 10.817 14.868 19.876 -3.105 0.298  -1.425 H1  A1B12 30 
A1B12 H13 H8  H 0 1 N N N N N N 9.012  17.218 20.609 -3.475 -1.133 1.247  H13 A1B12 31 
A1B12 H14 H9  H 0 1 N N N N N N 8.424  15.625 20.023 -2.627 -1.762 -0.189 H14 A1B12 32 
A1B12 H15 H10 H 0 1 N N N N N N 5.781  13.954 25.250 1.929  -2.778 0.759  H15 A1B12 33 
A1B12 H17 H11 H 0 1 N N N N N N 5.589  10.164 26.237 3.895  -3.552 -1.757 H17 A1B12 34 
A1B12 H18 H12 H 0 1 N N N N N N 5.367  11.716 27.114 5.334  -2.869 -0.962 H18 A1B12 35 
A1B12 H16 H13 H 0 1 N N N N N N 4.365  11.350 25.668 4.203  -3.884 -0.035 H16 A1B12 36 
A1B12 H   H14 H 0 1 N N N N N N 9.266  14.666 24.313 0.732  0.944  1.071  H   A1B12 37 
A1B12 H2  H15 H 0 1 N N N N N N 7.413  15.676 25.626 0.939  -1.589 2.760  H2  A1B12 38 
A1B12 H3  H16 H 0 1 N N N N N N 8.002  16.755 24.317 1.901  -0.116 3.027  H3  A1B12 39 
A1B12 H4  H17 H 0 1 N N N N N N 6.460  15.856 24.115 0.132  -0.070 3.217  H4  A1B12 40 
A1B12 H5  H18 H 0 1 N N N N N N 10.247 17.076 23.117 -0.741 1.519  1.626  H5  A1B12 41 
A1B12 H6  H19 H 0 1 N N N N N N 10.601 15.378 23.587 -2.247 1.004  2.430  H6  A1B12 42 
# 
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 
A1B12 C   C1  SING N N 1  
A1B12 C2  C1  SING N N 2  
A1B12 O   C2  DOUB N N 3  
A1B12 N   C2  SING N N 4  
A1B12 N   C3  SING N N 5  
A1B12 C3  C4  SING N N 6  
A1B12 C4  C5  SING N N 7  
A1B12 C5  C6  SING N N 8  
A1B12 C7  C6  SING N N 9  
A1B12 N1  C7  SING N N 10 
A1B12 O1  C7  DOUB N N 11 
A1B12 C6  C8  SING N N 12 
A1B12 C8  N   SING N N 13 
A1B12 C1  C9  SING N N 14 
A1B12 C9  C10 DOUB Y N 15 
A1B12 C10 N2  SING Y N 16 
A1B12 C11 N2  SING N N 17 
A1B12 N2  N3  SING Y N 18 
A1B12 N3  C12 DOUB Y N 19 
A1B12 C9  C12 SING Y N 20 
A1B12 C12 C13 SING N N 21 
A1B12 F   C13 SING N N 22 
A1B12 F1  C13 SING N N 23 
A1B12 C13 F2  SING N N 24 
A1B12 N1  H12 SING N N 25 
A1B12 N1  H11 SING N N 26 
A1B12 C4  H7  SING N N 27 
A1B12 C4  H8  SING N N 28 
A1B12 C5  H9  SING N N 29 
A1B12 C5  H10 SING N N 30 
A1B12 C6  H1  SING N N 31 
A1B12 C8  H13 SING N N 32 
A1B12 C8  H14 SING N N 33 
A1B12 C10 H15 SING N N 34 
A1B12 C11 H17 SING N N 35 
A1B12 C11 H18 SING N N 36 
A1B12 C11 H16 SING N N 37 
A1B12 C1  H   SING N N 38 
A1B12 C   H2  SING N N 39 
A1B12 C   H3  SING N N 40 
A1B12 C   H4  SING N N 41 
A1B12 C3  H5  SING N N 42 
A1B12 C3  H6  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 
A1B12 SMILES           ACDLabs              14.52   "FC(F)(F)c1nn(C)cc1C(C)C(=O)N1CCCC(C1)C(N)=O"                                                                                        
A1B12 InChI            InChI                1.06    "InChI=1S/C14H19F3N4O2/c1-8(10-7-20(2)19-11(10)14(15,16)17)13(23)21-5-3-4-9(6-21)12(18)22/h7-9H,3-6H2,1-2H3,(H2,18,22)/t8-,9+/m1/s1" 
A1B12 InChIKey         InChI                1.06    CYDVRWFNSPMYQH-BDAKNGLRSA-N                                                                                                          
A1B12 SMILES_CANONICAL CACTVS               3.385   "C[C@H](C(=O)N1CCC[C@@H](C1)C(N)=O)c2cn(C)nc2C(F)(F)F"                                                                               
A1B12 SMILES           CACTVS               3.385   "C[CH](C(=O)N1CCC[CH](C1)C(N)=O)c2cn(C)nc2C(F)(F)F"                                                                                  
A1B12 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@H](c1cn(nc1C(F)(F)F)C)C(=O)N2CCC[C@@H](C2)C(=O)N"                                                                              
A1B12 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(c1cn(nc1C(F)(F)F)C)C(=O)N2CCCC(C2)C(=O)N"                                                                                        
# 
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 
A1B12 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{(2R)-2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanoyl}piperidine-3-carboxamide"   
A1B12 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(2~{S})-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoyl]piperidine-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 
A1B12 "Create component" 2025-03-21 RCSB 
A1B12 "Initial release"  2025-04-02 RCSB 
# 
