data_A1B4D
# 
_chem_comp.id                                    A1B4D 
_chem_comp.name                                  "(3S,5S)-5-methyl-1-{[2-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H22 N2 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                        306.423 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B4D 
_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        7I5X 
_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 
A1B4D N1  N1  N 0 1 N N N N N N 23.800 13.707 14.957 -3.728 -1.751 -2.201 N1  A1B4D 1  
A1B4D C4  C1  C 0 1 Y N N N N N 28.908 10.156 7.138  3.730  1.734  -1.911 C4  A1B4D 2  
A1B4D C5  C2  C 0 1 Y N N N N N 28.291 11.287 7.630  2.427  1.295  -1.760 C5  A1B4D 3  
A1B4D C6  C3  C 0 1 Y N N N N N 27.144 11.197 8.419  2.142  0.263  -0.887 C6  A1B4D 4  
A1B4D C7  C4  C 0 1 N N N N N N 26.457 12.485 8.813  0.723  -0.215 -0.723 C7  A1B4D 5  
A1B4D C8  C5  C 0 1 N N N N N N 26.582 12.826 10.292 0.092  0.478  0.457  C8  A1B4D 6  
A1B4D C10 C6  C 0 1 N N S N N N 23.554 14.700 10.239 -3.121 1.520  1.484  C10 A1B4D 7  
A1B4D C13 C7  C 0 1 N N S N N N 24.290 14.160 12.629 -3.280 -0.100 -0.414 C13 A1B4D 8  
A1B4D C15 C8  C 0 1 N N N N N N 25.745 14.211 12.147 -1.972 -0.766 0.026  C15 A1B4D 9  
A1B4D O1  O1  O 0 1 N N N N N N 24.678 15.701 14.429 -5.256 -1.371 -0.638 O1  A1B4D 10 
A1B4D C14 C9  C 0 1 N N N N N N 24.266 14.594 14.085 -4.159 -1.119 -1.091 C14 A1B4D 11 
A1B4D C12 C10 C 0 1 N N N N N N 23.402 15.045 11.735 -4.000 0.461  0.814  C12 A1B4D 12 
A1B4D C11 C11 C 0 1 N N N N N N 22.934 13.362 9.888  -2.815 2.636  0.484  C11 A1B4D 13 
A1B4D C9  C12 C 0 1 N N N N N N 25.022 14.718 9.853  -1.811 0.873  1.945  C9  A1B4D 14 
A1B4D N   N2  N 0 1 N N N N N N 25.814 13.851 10.728 -1.183 0.205  0.797  N   A1B4D 15 
A1B4D O   O2  O 0 1 N N N N N N 27.351 12.239 11.041 0.733  1.281  1.102  O   A1B4D 16 
A1B4D C1  C13 C 0 1 Y N N N N N 26.640 9.923  8.722  3.166  -0.334 -0.161 C1  A1B4D 17 
A1B4D S   S1  S 0 1 N N N N N N 25.202 9.857  9.753  2.806  -1.646 0.958  S   A1B4D 18 
A1B4D C   C14 C 0 1 N N N N N N 24.906 8.090  9.964  4.435  -2.059 1.640  C   A1B4D 19 
A1B4D C3  C15 C 0 1 Y N N N N N 28.414 8.913  7.443  4.752  1.139  -1.195 C3  A1B4D 20 
A1B4D C2  C16 C 0 1 Y N N N N N 27.282 8.784  8.238  4.473  0.110  -0.316 C2  A1B4D 21 
A1B4D H18 H1  H 0 1 N N N N N N 23.776 13.929 15.932 -2.851 -1.550 -2.563 H18 A1B4D 22 
A1B4D H19 H2  H 0 1 N N N N N N 23.474 12.817 14.639 -4.293 -2.409 -2.634 H19 A1B4D 23 
A1B4D H7  H3  H 0 1 N N N N N N 29.782 10.249 6.511  3.950  2.541  -2.594 H7  A1B4D 24 
A1B4D H8  H4  H 0 1 N N N N N N 28.703 12.259 7.401  1.632  1.759  -2.324 H8  A1B4D 25 
A1B4D H9  H5  H 0 1 N N N N N N 26.900 13.306 8.230  0.155  0.015  -1.625 H9  A1B4D 26 
A1B4D H10 H6  H 0 1 N N N N N N 25.388 12.396 8.568  0.719  -1.292 -0.557 H10 A1B4D 27 
A1B4D H   H7  H 0 1 N N N N N N 23.038 15.480 9.659  -3.644 1.936  2.345  H   A1B4D 28 
A1B4D H1  H8  H 0 1 N N N N N N 23.932 13.122 12.561 -3.059 0.710  -1.109 H1  A1B4D 29 
A1B4D H20 H9  H 0 1 N N N N N N 26.139 15.229 12.285 -2.194 -1.632 0.649  H20 A1B4D 30 
A1B4D H21 H10 H 0 1 N N N N N N 26.348 13.502 12.733 -1.409 -1.082 -0.852 H21 A1B4D 31 
A1B4D H16 H11 H 0 1 N N N N N N 23.684 16.097 11.886 -4.198 -0.346 1.520  H16 A1B4D 32 
A1B4D H17 H12 H 0 1 N N N N N N 22.351 14.902 12.027 -4.943 0.914  0.507  H17 A1B4D 33 
A1B4D H15 H13 H 0 1 N N N N N N 21.872 13.364 10.173 -3.747 3.095  0.154  H15 A1B4D 34 
A1B4D H14 H14 H 0 1 N N N N N N 23.023 13.190 8.805  -2.188 3.390  0.961  H14 A1B4D 35 
A1B4D H13 H15 H 0 1 N N N N N N 23.458 12.562 10.431 -2.290 2.220  -0.376 H13 A1B4D 36 
A1B4D H11 H16 H 0 1 N N N N N N 25.400 15.748 9.932  -1.141 1.640  2.333  H11 A1B4D 37 
A1B4D H12 H17 H 0 1 N N N N N N 25.124 14.368 8.815  -2.020 0.141  2.726  H12 A1B4D 38 
A1B4D H3  H18 H 0 1 N N N N N N 24.020 7.939  10.599 4.332  -2.874 2.358  H3  A1B4D 39 
A1B4D H4  H19 H 0 1 N N N N N N 24.735 7.627  8.981  5.099  -2.368 0.833  H4  A1B4D 40 
A1B4D H2  H20 H 0 1 N N N N N N 25.782 7.626  10.441 4.852  -1.185 2.140  H2  A1B4D 41 
A1B4D H6  H21 H 0 1 N N N N N N 28.907 8.031  7.063  5.768  1.485  -1.316 H6  A1B4D 42 
A1B4D H5  H22 H 0 1 N N N N N N 26.900 7.803  8.481  5.271  -0.351 0.247  H5  A1B4D 43 
# 
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 
A1B4D C   S   SING N N 1  
A1B4D S   C1  SING N N 2  
A1B4D C1  C2  DOUB Y N 3  
A1B4D C2  C3  SING Y N 4  
A1B4D C3  C4  DOUB Y N 5  
A1B4D C4  C5  SING Y N 6  
A1B4D C5  C6  DOUB Y N 7  
A1B4D C1  C6  SING Y N 8  
A1B4D C6  C7  SING N N 9  
A1B4D C7  C8  SING N N 10 
A1B4D O   C8  DOUB N N 11 
A1B4D C8  N   SING N N 12 
A1B4D N   C9  SING N N 13 
A1B4D C9  C10 SING N N 14 
A1B4D C11 C10 SING N N 15 
A1B4D C10 C12 SING N N 16 
A1B4D C12 C13 SING N N 17 
A1B4D C13 C14 SING N N 18 
A1B4D N1  C14 SING N N 19 
A1B4D C14 O1  DOUB N N 20 
A1B4D C15 C13 SING N N 21 
A1B4D N   C15 SING N N 22 
A1B4D N1  H18 SING N N 23 
A1B4D N1  H19 SING N N 24 
A1B4D C4  H7  SING N N 25 
A1B4D C5  H8  SING N N 26 
A1B4D C7  H9  SING N N 27 
A1B4D C7  H10 SING N N 28 
A1B4D C10 H   SING N N 29 
A1B4D C13 H1  SING N N 30 
A1B4D C15 H20 SING N N 31 
A1B4D C15 H21 SING N N 32 
A1B4D C12 H16 SING N N 33 
A1B4D C12 H17 SING N N 34 
A1B4D C11 H15 SING N N 35 
A1B4D C11 H14 SING N N 36 
A1B4D C11 H13 SING N N 37 
A1B4D C9  H11 SING N N 38 
A1B4D C9  H12 SING N N 39 
A1B4D C   H3  SING N N 40 
A1B4D C   H4  SING N N 41 
A1B4D C   H2  SING N N 42 
A1B4D C3  H6  SING N N 43 
A1B4D C2  H5  SING N N 44 
# 
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 
A1B4D SMILES           ACDLabs              14.52   "CC1CC(CN(C1)C(=O)Cc1ccccc1SC)C(N)=O"                                                                                                  
A1B4D InChI            InChI                1.06    "InChI=1S/C16H22N2O2S/c1-11-7-13(16(17)20)10-18(9-11)15(19)8-12-5-3-4-6-14(12)21-2/h3-6,11,13H,7-10H2,1-2H3,(H2,17,20)/t11-,13-/m0/s1" 
A1B4D InChIKey         InChI                1.06    KCUWPJSIVYQWJM-AAEUAGOBSA-N                                                                                                            
A1B4D SMILES_CANONICAL CACTVS               3.385   "CSc1ccccc1CC(=O)N2C[C@@H](C)C[C@@H](C2)C(N)=O"                                                                                        
A1B4D SMILES           CACTVS               3.385   "CSc1ccccc1CC(=O)N2C[CH](C)C[CH](C2)C(N)=O"                                                                                            
A1B4D SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H]1C[C@@H](CN(C1)C(=O)Cc2ccccc2SC)C(=O)N"                                                                                         
A1B4D SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1CC(CN(C1)C(=O)Cc2ccccc2SC)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 
A1B4D "SYSTEMATIC NAME" ACDLabs              14.52   "(3S,5S)-5-methyl-1-{[2-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxamide"         
A1B4D "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S},5~{S})-5-methyl-1-[2-(2-methylsulfanylphenyl)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 
A1B4D "Create component" 2025-03-21 RCSB 
A1B4D "Initial release"  2025-04-02 RCSB 
# 
