data_A1B25
# 
_chem_comp.id                                    A1B25 
_chem_comp.name                                  "(3S)-N~1~-[1,3-dimethyl-5-(methylsulfanyl)-1H-pyrazol-4-yl]piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H21 N5 O2 S" 
_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                        311.403 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B25 
_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        7I4P 
_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 
A1B25 N1  N1  N 0 1 N N N N N N 10.176 13.618 22.316 1.365  -0.910 0.377  N1  A1B25 1  
A1B25 N3  N2  N 0 1 Y N N N N N 7.323  11.724 26.361 -4.434 -0.780 0.254  N3  A1B25 2  
A1B25 C4  C1  C 0 1 N N N N N N 11.245 14.216 23.121 1.675  -2.194 -0.267 C4  A1B25 3  
A1B25 C5  C2  C 0 1 N N N N N N 12.571 14.208 22.391 2.673  -1.946 -1.403 C5  A1B25 4  
A1B25 C6  C3  C 0 1 N N N N N N 12.423 14.749 20.973 3.895  -1.208 -0.851 C6  A1B25 5  
A1B25 C7  C4  C 0 1 N N S N N N 11.334 13.996 20.214 3.462  0.147  -0.285 C7  A1B25 6  
A1B25 C8  C5  C 0 1 N N N N N N 11.180 14.517 18.797 4.670  0.887  0.229  C8  A1B25 7  
A1B25 C10 C6  C 0 1 Y N N N N N 8.153  12.410 25.602 -3.384 -1.560 0.203  C10 A1B25 8  
A1B25 O1  O1  O 0 1 N N N N N N 10.851 15.684 18.581 5.770  0.381  0.150  O1  A1B25 9  
A1B25 N2  N3  N 0 1 N N N N N N 11.394 13.639 17.833 4.529  2.110  0.775  N2  A1B25 10 
A1B25 C9  C7  C 0 1 N N N N N N 10.033 14.192 20.980 2.473  -0.077 0.863  C9  A1B25 11 
A1B25 C3  C8  C 0 1 N N N N N N 9.436  12.545 22.690 0.087  -0.502 0.515  C3  A1B25 12 
A1B25 O   O2  O 0 1 N N N N N N 8.448  12.191 22.082 -0.163 0.511  1.138  O   A1B25 13 
A1B25 N   N4  N 0 1 N N N N N N 9.872  11.893 23.808 -0.912 -1.218 -0.038 N   A1B25 14 
A1B25 C2  C9  C 0 1 Y N N N N N 8.949  11.522 24.801 -2.244 -0.760 0.056  C2  A1B25 15 
A1B25 C11 C10 C 0 1 N N N N N N 8.169  13.900 25.689 -3.398 -3.065 0.288  C11 A1B25 16 
A1B25 N4  N5  N 0 1 Y N N N N N 7.575  10.417 26.087 -4.007 0.549  0.141  N4  A1B25 17 
A1B25 C12 C11 C 0 1 N N N N N N 6.797  9.376  26.745 -4.867 1.735  0.153  C12 A1B25 18 
A1B25 C1  C12 C 0 1 Y N N N N N 8.556  10.259 25.166 -2.652 0.543  0.020  C1  A1B25 19 
A1B25 S   S1  S 0 1 N N N N N N 9.076  8.669  24.706 -1.614 1.956  -0.151 S   A1B25 20 
A1B25 C   C13 C 0 1 N N N N N N 10.540 8.973  23.788 -1.733 2.339  -1.920 C   A1B25 21 
A1B25 H5  H1  H 0 1 N N N N N N 10.974 15.256 23.356 2.115  -2.873 0.464  H5  A1B25 22 
A1B25 H6  H2  H 0 1 N N N N N N 11.349 13.644 24.055 0.762  -2.630 -0.672 H6  A1B25 23 
A1B25 H7  H3  H 0 1 N N N N N N 13.287 14.835 22.941 2.986  -2.900 -1.827 H7  A1B25 24 
A1B25 H8  H4  H 0 1 N N N N N N 12.948 13.176 22.344 2.201  -1.341 -2.176 H8  A1B25 25 
A1B25 H9  H5  H 0 1 N N N N N N 12.157 15.815 21.020 4.352  -1.802 -0.060 H9  A1B25 26 
A1B25 H10 H6  H 0 1 N N N N N N 13.379 14.632 20.441 4.617  -1.052 -1.652 H10 A1B25 27 
A1B25 H   H7  H 0 1 N N N N N N 11.584 12.925 20.186 2.983  0.732  -1.069 H   A1B25 28 
A1B25 H12 H8  H 0 1 N N N N N N 11.290 13.911 16.876 3.649  2.515  0.839  H12 A1B25 29 
A1B25 H11 H9  H 0 1 N N N N N N 11.660 12.702 18.060 5.306  2.586  1.106  H11 A1B25 30 
A1B25 H13 H10 H 0 1 N N N N N N 9.812  15.266 21.062 2.086  0.883  1.205  H13 A1B25 31 
A1B25 H14 H11 H 0 1 N N N N N N 9.212  13.688 20.448 2.977  -0.584 1.686  H14 A1B25 32 
A1B25 H4  H12 H 0 1 N N N N N N 10.843 11.681 23.920 -0.716 -2.048 -0.500 H4  A1B25 33 
A1B25 H16 H13 H 0 1 N N N N N N 7.428  14.232 26.431 -3.403 -3.485 -0.717 H16 A1B25 34 
A1B25 H17 H14 H 0 1 N N N N N N 9.170  14.239 25.993 -2.511 -3.407 0.821  H17 A1B25 35 
A1B25 H15 H15 H 0 1 N N N N N N 7.920  14.327 24.706 -4.291 -3.389 0.822  H15 A1B25 36 
A1B25 H20 H16 H 0 1 N N N N N N 6.062  9.838  27.420 -4.916 2.138  1.165  H20 A1B25 37 
A1B25 H19 H17 H 0 1 N N N N N N 6.272  8.776  25.987 -4.456 2.488  -0.519 H19 A1B25 38 
A1B25 H18 H18 H 0 1 N N N N N N 7.470  8.727  27.325 -5.869 1.461  -0.177 H18 A1B25 39 
A1B25 H2  H19 H 0 1 N N N N N N 10.961 8.018  23.442 -1.464 1.457  -2.501 H2  A1B25 40 
A1B25 H3  H20 H 0 1 N N N N N N 10.303 9.606  22.920 -2.755 2.634  -2.159 H3  A1B25 41 
A1B25 H1  H21 H 0 1 N N N N N N 11.273 9.487  24.427 -1.053 3.155  -2.162 H1  A1B25 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 
A1B25 C   S   SING N N 1  
A1B25 S   C1  SING N N 2  
A1B25 C1  C2  DOUB Y N 3  
A1B25 C2  N   SING N N 4  
A1B25 N   C3  SING N N 5  
A1B25 O   C3  DOUB N N 6  
A1B25 C3  N1  SING N N 7  
A1B25 N1  C4  SING N N 8  
A1B25 C4  C5  SING N N 9  
A1B25 C5  C6  SING N N 10 
A1B25 C6  C7  SING N N 11 
A1B25 C7  C8  SING N N 12 
A1B25 N2  C8  SING N N 13 
A1B25 C8  O1  DOUB N N 14 
A1B25 C9  C7  SING N N 15 
A1B25 N1  C9  SING N N 16 
A1B25 C10 C2  SING Y N 17 
A1B25 C11 C10 SING N N 18 
A1B25 N3  C10 DOUB Y N 19 
A1B25 N4  N3  SING Y N 20 
A1B25 C1  N4  SING Y N 21 
A1B25 C12 N4  SING N N 22 
A1B25 C4  H5  SING N N 23 
A1B25 C4  H6  SING N N 24 
A1B25 C5  H7  SING N N 25 
A1B25 C5  H8  SING N N 26 
A1B25 C6  H9  SING N N 27 
A1B25 C6  H10 SING N N 28 
A1B25 C7  H   SING N N 29 
A1B25 N2  H12 SING N N 30 
A1B25 N2  H11 SING N N 31 
A1B25 C9  H13 SING N N 32 
A1B25 C9  H14 SING N N 33 
A1B25 N   H4  SING N N 34 
A1B25 C11 H16 SING N N 35 
A1B25 C11 H17 SING N N 36 
A1B25 C11 H15 SING N N 37 
A1B25 C12 H20 SING N N 38 
A1B25 C12 H19 SING N N 39 
A1B25 C12 H18 SING N N 40 
A1B25 C   H2  SING N N 41 
A1B25 C   H3  SING N N 42 
A1B25 C   H1  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 
A1B25 SMILES           ACDLabs              14.52   "Cc1nn(C)c(SC)c1NC(=O)N1CCCC(C1)C(N)=O"                                                                                          
A1B25 InChI            InChI                1.06    "InChI=1S/C13H21N5O2S/c1-8-10(12(21-3)17(2)16-8)15-13(20)18-6-4-5-9(7-18)11(14)19/h9H,4-7H2,1-3H3,(H2,14,19)(H,15,20)/t9-/m0/s1" 
A1B25 InChIKey         InChI                1.06    FQKAQMHJXGTAAH-VIFPVBQESA-N                                                                                                      
A1B25 SMILES_CANONICAL CACTVS               3.385   "CSc1n(C)nc(C)c1NC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                     
A1B25 SMILES           CACTVS               3.385   "CSc1n(C)nc(C)c1NC(=O)N2CCC[CH](C2)C(N)=O"                                                                                       
A1B25 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c(c(n(n1)C)SC)NC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                   
A1B25 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c(c(n(n1)C)SC)NC(=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 
A1B25 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-[1,3-dimethyl-5-(methylsulfanyl)-1H-pyrazol-4-yl]piperidine-1,3-dicarboxamide" 
A1B25 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-(1,3-dimethyl-5-methylsulfanyl-pyrazol-4-yl)piperidine-1,3-dicarboxamide"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B25 "Create component" 2025-03-21 RCSB 
A1B25 "Initial release"  2025-04-02 RCSB 
# 
