data_A1B3I
# 
_chem_comp.id                                    A1B3I 
_chem_comp.name                                  "(3S)-1-{[3-(methylsulfanyl)pyrazin-2-yl]acetyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H18 N4 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                        294.373 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B3I 
_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        7I51 
_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 
A1B3I N1  N1  N 0 1 Y N N N N N 7.733  11.155 25.701 2.490  1.987  0.728  N1  A1B3I 1  
A1B3I N3  N2  N 0 1 N N N N N N 11.357 13.590 17.865 -4.639 0.836  -2.201 N3  A1B3I 2  
A1B3I C4  C1  C 0 1 Y N N N N N 8.711  10.997 24.798 2.260  0.694  0.604  C4  A1B3I 3  
A1B3I C5  C2  C 0 1 N N N N N N 9.412  12.263 24.398 0.998  0.094  1.168  C5  A1B3I 4  
A1B3I C6  C3  C 0 1 N N N N N N 9.296  12.564 22.915 -0.086 0.130  0.122  C6  A1B3I 5  
A1B3I C7  C4  C 0 1 N N N N N N 11.163 14.192 23.183 -1.604 -0.925 1.727  C7  A1B3I 6  
A1B3I C8  C5  C 0 1 N N N N N N 12.467 14.177 22.417 -2.840 -0.226 2.302  C8  A1B3I 7  
A1B3I C10 C6  C 0 1 N N S N N N 11.184 13.957 20.244 -3.606 0.365  -0.004 C10 A1B3I 8  
A1B3I O1  O1  O 0 1 N N N N N N 10.707 15.619 18.573 -5.782 -0.274 -0.657 O1  A1B3I 9  
A1B3I C11 C7  C 0 1 N N N N N N 11.048 14.457 18.814 -4.755 0.285  -0.976 C11 A1B3I 10 
A1B3I C9  C8  C 0 1 N N N N N N 12.267 14.737 21.007 -3.994 -0.334 1.301  C9  A1B3I 11 
A1B3I C12 C9  C 0 1 N N N N N N 9.891  14.062 21.058 -2.379 -0.328 -0.604 C12 A1B3I 12 
A1B3I N2  N3  N 0 1 N N N N N N 10.087 13.542 22.416 -1.311 -0.356 0.405  N2  A1B3I 13 
A1B3I O   O2  O 0 1 N N N N N N 8.505  11.953 22.214 0.143  0.597  -0.973 O   A1B3I 14 
A1B3I C1  C10 C 0 1 Y N N N N N 9.043  9.652  24.333 3.187  -0.117 -0.050 C1  A1B3I 15 
A1B3I S   S1  S 0 1 N N N N N N 10.348 9.463  23.172 2.885  -1.844 -0.219 S   A1B3I 16 
A1B3I C   C11 C 0 1 N N N N N N 10.405 7.686  22.948 4.348  -2.428 -1.119 C   A1B3I 17 
A1B3I C3  C12 C 0 1 Y N N N N N 7.110  10.058 26.156 3.597  2.514  0.232  C3  A1B3I 18 
A1B3I C2  C13 C 0 1 Y N N N N N 7.428  8.796  25.706 4.518  1.715  -0.417 C2  A1B3I 19 
A1B3I N   N4  N 0 1 Y N N N N N 8.390  8.580  24.791 4.296  0.417  -0.545 N   A1B3I 20 
A1B3I H15 H1  H 0 1 N N N N N N 11.320 13.866 16.904 -3.817 1.283  -2.457 H15 A1B3I 21 
A1B3I H14 H2  H 0 1 N N N N N N 11.628 12.659 18.108 -5.378 0.785  -2.827 H14 A1B3I 22 
A1B3I H6  H3  H 0 1 N N N N N N 8.972  13.100 24.961 1.186  -0.939 1.461  H6  A1B3I 23 
A1B3I H7  H4  H 0 1 N N N N N N 10.478 12.169 24.654 0.682  0.667  2.040  H7  A1B3I 24 
A1B3I H9  H5  H 0 1 N N N N N N 10.879 15.235 23.387 -0.753 -0.766 2.390  H9  A1B3I 25 
A1B3I H8  H6  H 0 1 N N N N N N 11.299 13.657 24.134 -1.799 -1.993 1.633  H8  A1B3I 26 
A1B3I H10 H7  H 0 1 N N N N N N 13.207 14.793 22.950 -3.126 -0.704 3.239  H10 A1B3I 27 
A1B3I H11 H8  H 0 1 N N N N N N 12.834 13.142 22.347 -2.613 0.825  2.483  H11 A1B3I 28 
A1B3I H   H9  H 0 1 N N N N N N 11.484 12.899 20.212 -3.372 1.410  0.199  H   A1B3I 29 
A1B3I H12 H10 H 0 1 N N N N N N 11.964 15.792 21.080 -4.204 -1.385 1.102  H12 A1B3I 30 
A1B3I H13 H11 H 0 1 N N N N N N 13.216 14.665 20.455 -4.882 0.141  1.718  H13 A1B3I 31 
A1B3I H16 H12 H 0 1 N N N N N N 9.586  15.117 21.116 -2.638 -1.347 -0.891 H16 A1B3I 32 
A1B3I H17 H13 H 0 1 N N N N N N 9.102  13.480 20.559 -2.041 0.224  -1.482 H17 A1B3I 33 
A1B3I H2  H14 H 0 1 N N N N N N 11.198 7.432  22.229 4.411  -1.917 -2.080 H2  A1B3I 34 
A1B3I H1  H15 H 0 1 N N N N N N 10.616 7.202  23.913 5.244  -2.214 -0.535 H1  A1B3I 35 
A1B3I H3  H16 H 0 1 N N N N N N 9.436  7.334  22.565 4.270  -3.502 -1.283 H3  A1B3I 36 
A1B3I H5  H17 H 0 1 N N N N N N 6.334  10.168 26.899 3.782  3.573  0.335  H5  A1B3I 37 
A1B3I H4  H18 H 0 1 N N N N N N 6.886  7.950  26.102 5.421  2.150  -0.820 H4  A1B3I 38 
# 
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 
A1B3I C   S   SING N N 1  
A1B3I S   C1  SING N N 2  
A1B3I C1  N   DOUB Y N 3  
A1B3I N   C2  SING Y N 4  
A1B3I C2  C3  DOUB Y N 5  
A1B3I C3  N1  SING Y N 6  
A1B3I N1  C4  DOUB Y N 7  
A1B3I C1  C4  SING Y N 8  
A1B3I C4  C5  SING N N 9  
A1B3I C5  C6  SING N N 10 
A1B3I O   C6  DOUB N N 11 
A1B3I C6  N2  SING N N 12 
A1B3I N2  C7  SING N N 13 
A1B3I C7  C8  SING N N 14 
A1B3I C8  C9  SING N N 15 
A1B3I C9  C10 SING N N 16 
A1B3I C10 C11 SING N N 17 
A1B3I N3  C11 SING N N 18 
A1B3I C11 O1  DOUB N N 19 
A1B3I C12 C10 SING N N 20 
A1B3I N2  C12 SING N N 21 
A1B3I N3  H15 SING N N 22 
A1B3I N3  H14 SING N N 23 
A1B3I C5  H6  SING N N 24 
A1B3I C5  H7  SING N N 25 
A1B3I C7  H9  SING N N 26 
A1B3I C7  H8  SING N N 27 
A1B3I C8  H10 SING N N 28 
A1B3I C8  H11 SING N N 29 
A1B3I C10 H   SING N N 30 
A1B3I C9  H12 SING N N 31 
A1B3I C9  H13 SING N N 32 
A1B3I C12 H16 SING N N 33 
A1B3I C12 H17 SING N N 34 
A1B3I C   H2  SING N N 35 
A1B3I C   H1  SING N N 36 
A1B3I C   H3  SING N N 37 
A1B3I C3  H5  SING N N 38 
A1B3I C2  H4  SING N N 39 
# 
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 
A1B3I SMILES           ACDLabs              14.52   "O=C(Cc1nccnc1SC)N1CCCC(C1)C(N)=O"                                                                                          
A1B3I InChI            InChI                1.06    "InChI=1S/C13H18N4O2S/c1-20-13-10(15-4-5-16-13)7-11(18)17-6-2-3-9(8-17)12(14)19/h4-5,9H,2-3,6-8H2,1H3,(H2,14,19)/t9-/m0/s1" 
A1B3I InChIKey         InChI                1.06    WUSGUAGFFPWQJA-VIFPVBQESA-N                                                                                                 
A1B3I SMILES_CANONICAL CACTVS               3.385   "CSc1nccnc1CC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                     
A1B3I SMILES           CACTVS               3.385   "CSc1nccnc1CC(=O)N2CCC[CH](C2)C(N)=O"                                                                                       
A1B3I SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1c(nccn1)CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                   
A1B3I SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1c(nccn1)CC(=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 
A1B3I "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[3-(methylsulfanyl)pyrazin-2-yl]acetyl}piperidine-3-carboxamide"      
A1B3I "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(3-methylsulfanylpyrazin-2-yl)ethanoyl]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 
A1B3I "Create component" 2025-03-21 RCSB 
A1B3I "Initial release"  2025-04-02 RCSB 
# 
