data_A1B4J
# 
_chem_comp.id                                    A1B4J 
_chem_comp.name                                  "(3S)-1-{[2-(methylsulfanyl)pyridin-3-yl]acetyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H19 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-24 
_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                        293.385 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B4J 
_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        7I64 
_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 
A1B4J N1  N1  N 0 1 N N N N N N 10.391 13.653 22.626 1.301  0.913  0.353  N1  A1B4J 1  
A1B4J C4  C1  C 0 1 Y N N N N N 8.114  11.100 25.903 -3.092 2.013  -0.214 C4  A1B4J 2  
A1B4J C5  C2  C 0 1 Y N N N N N 9.116  10.979 24.939 -2.426 0.893  0.248  C5  A1B4J 3  
A1B4J C6  C3  C 0 1 N N N N N N 9.928  12.191 24.535 -1.098 1.029  0.947  C6  A1B4J 4  
A1B4J C7  C4  C 0 1 N N N N N N 9.605  12.671 23.129 0.016  0.835  -0.049 C7  A1B4J 5  
A1B4J C8  C5  C 0 1 N N N N N N 11.477 14.312 23.372 1.630  1.187  1.758  C8  A1B4J 6  
A1B4J C10 C6  C 0 1 N N N N N N 12.681 14.676 21.193 3.789  0.003  1.342  C10 A1B4J 7  
A1B4J C13 C7  C 0 1 N N N N N N 10.215 14.159 21.259 2.398  0.720  -0.605 C13 A1B4J 8  
A1B4J O1  O1  O 0 1 N N N N N N 10.938 15.659 18.791 5.646  -0.294 -0.531 O1  A1B4J 9  
A1B4J C12 C8  C 0 1 N N N N N N 11.388 14.527 19.025 4.534  -0.488 -0.973 C12 A1B4J 10 
A1B4J N2  N2  N 0 1 N N N N N N 11.760 13.689 18.064 4.372  -0.810 -2.272 N2  A1B4J 11 
A1B4J C11 C9  C 0 1 N N S N N N 11.511 14.008 20.450 3.333  -0.369 -0.071 C11 A1B4J 12 
A1B4J C9  C10 C 0 1 N N N N N N 12.804 14.177 22.638 2.573  0.092  2.266  C9  A1B4J 13 
A1B4J O   O2  O 0 1 N N N N N N 8.684  12.184 22.487 -0.242 0.609  -1.212 O   A1B4J 14 
A1B4J C1  C11 C 0 1 Y N N N N N 9.332  9.673  24.444 -2.999 -0.362 0.059  C1  A1B4J 15 
A1B4J S   S1  S 0 1 N N N N N N 10.629 9.530  23.261 -2.163 -1.799 0.641  S   A1B4J 16 
A1B4J C   C12 C 0 1 N N N N N N 10.739 7.749  23.031 -3.285 -3.144 0.167  C   A1B4J 17 
A1B4J C3  C13 C 0 1 Y N N N N N 7.388  9.989  26.305 -4.317 1.841  -0.848 C3  A1B4J 18 
A1B4J C2  C14 C 0 1 Y N N N N N 7.692  8.768  25.752 -4.829 0.568  -0.996 C2  A1B4J 19 
A1B4J N   N3  N 0 1 Y N N N N N 8.663  8.586  24.842 -4.166 -0.484 -0.555 N   A1B4J 20 
A1B4J H6  H1  H 0 1 N N N N N N 7.903  12.065 26.339 -2.673 2.999  -0.082 H6  A1B4J 21 
A1B4J H7  H2  H 0 1 N N N N N N 9.718  13.007 25.242 -1.021 2.022  1.390  H7  A1B4J 22 
A1B4J H8  H3  H 0 1 N N N N N N 10.996 11.931 24.581 -1.021 0.275  1.730  H8  A1B4J 23 
A1B4J H10 H4  H 0 1 N N N N N N 11.237 15.379 23.488 2.120  2.157  1.837  H10 A1B4J 24 
A1B4J H9  H5  H 0 1 N N N N N N 11.566 13.846 24.364 0.717  1.188  2.354  H9  A1B4J 25 
A1B4J H13 H6  H 0 1 N N N N N N 12.519 15.764 21.206 4.474  -0.758 1.714  H13 A1B4J 26 
A1B4J H14 H7  H 0 1 N N N N N N 13.616 14.451 20.659 4.297  0.967  1.316  H14 A1B4J 27 
A1B4J H17 H8  H 0 1 N N N N N N 9.938  15.223 21.301 1.992  0.413  -1.569 H17 A1B4J 28 
A1B4J H18 H9  H 0 1 N N N N N N 9.413  13.591 20.765 2.951  1.653  -0.720 H18 A1B4J 29 
A1B4J H16 H10 H 0 1 N N N N N N 11.682 13.962 17.105 5.145  -0.887 -2.852 H16 A1B4J 30 
A1B4J H15 H11 H 0 1 N N N N N N 12.118 12.785 18.299 3.482  -0.965 -2.626 H15 A1B4J 31 
A1B4J H   H12 H 0 1 N N N N N N 11.735 12.933 20.390 2.803  -1.321 -0.042 H   A1B4J 32 
A1B4J H11 H13 H 0 1 N N N N N N 13.567 14.772 23.161 2.902  0.335  3.277  H11 A1B4J 33 
A1B4J H12 H14 H 0 1 N N N N N N 13.105 13.119 22.630 2.051  -0.864 2.273  H12 A1B4J 34 
A1B4J H2  H15 H 0 1 N N N N N N 11.529 7.521  22.300 -2.863 -4.098 0.483  H2  A1B4J 35 
A1B4J H1  H16 H 0 1 N N N N N N 10.979 7.270  23.991 -4.252 -2.997 0.649  H1  A1B4J 36 
A1B4J H3  H17 H 0 1 N N N N N N 9.776  7.367  22.661 -3.415 -3.144 -0.915 H3  A1B4J 37 
A1B4J H5  H18 H 0 1 N N N N N N 6.600  10.081 27.038 -4.863 2.696  -1.220 H5  A1B4J 38 
A1B4J H4  H19 H 0 1 N N N N N N 7.119  7.908  26.066 -5.781 0.431  -1.487 H4  A1B4J 39 
# 
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 
A1B4J C   S   SING N N 1  
A1B4J S   C1  SING N N 2  
A1B4J C1  N   DOUB Y N 3  
A1B4J N   C2  SING Y N 4  
A1B4J C2  C3  DOUB Y N 5  
A1B4J C3  C4  SING Y N 6  
A1B4J C4  C5  DOUB Y N 7  
A1B4J C1  C5  SING Y N 8  
A1B4J C5  C6  SING N N 9  
A1B4J C6  C7  SING N N 10 
A1B4J O   C7  DOUB N N 11 
A1B4J C7  N1  SING N N 12 
A1B4J N1  C8  SING N N 13 
A1B4J C8  C9  SING N N 14 
A1B4J C9  C10 SING N N 15 
A1B4J C10 C11 SING N N 16 
A1B4J C11 C12 SING N N 17 
A1B4J N2  C12 SING N N 18 
A1B4J C12 O1  DOUB N N 19 
A1B4J C13 C11 SING N N 20 
A1B4J N1  C13 SING N N 21 
A1B4J C4  H6  SING N N 22 
A1B4J C6  H7  SING N N 23 
A1B4J C6  H8  SING N N 24 
A1B4J C8  H10 SING N N 25 
A1B4J C8  H9  SING N N 26 
A1B4J C10 H13 SING N N 27 
A1B4J C10 H14 SING N N 28 
A1B4J C13 H17 SING N N 29 
A1B4J C13 H18 SING N N 30 
A1B4J N2  H16 SING N N 31 
A1B4J N2  H15 SING N N 32 
A1B4J C11 H   SING N N 33 
A1B4J C9  H11 SING N N 34 
A1B4J C9  H12 SING N N 35 
A1B4J C   H2  SING N N 36 
A1B4J C   H1  SING N N 37 
A1B4J C   H3  SING N N 38 
A1B4J C3  H5  SING N N 39 
A1B4J C2  H4  SING N N 40 
# 
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 
A1B4J SMILES           ACDLabs              14.52   "O=C(Cc1cccnc1SC)N1CCCC(C1)C(N)=O"                                                                                              
A1B4J InChI            InChI                1.06    "InChI=1S/C14H19N3O2S/c1-20-14-10(4-2-6-16-14)8-12(18)17-7-3-5-11(9-17)13(15)19/h2,4,6,11H,3,5,7-9H2,1H3,(H2,15,19)/t11-/m0/s1" 
A1B4J InChIKey         InChI                1.06    OEHCNOCXCMBJIE-NSHDSACASA-N                                                                                                     
A1B4J SMILES_CANONICAL CACTVS               3.385   "CSc1ncccc1CC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                         
A1B4J SMILES           CACTVS               3.385   "CSc1ncccc1CC(=O)N2CCC[CH](C2)C(N)=O"                                                                                           
A1B4J SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1c(cccn1)CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                       
A1B4J SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1c(cccn1)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 
A1B4J "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[2-(methylsulfanyl)pyridin-3-yl]acetyl}piperidine-3-carboxamide"      
A1B4J "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2-methylsulfanylpyridin-3-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 
A1B4J "Create component" 2025-03-24 RCSB 
A1B4J "Initial release"  2025-04-02 RCSB 
# 
