data_A1B2Y
# 
_chem_comp.id                                    A1B2Y 
_chem_comp.name                                  "(3S)-1-{[3-(methylsulfanyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 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                        278.370 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B2Y 
_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        7I4K 
_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 
A1B2Y N1  N1  N 0 1 N N N N N N 11.406 13.514 17.835 4.119  -2.591 1.041  N1  A1B2Y 1  
A1B2Y C4  C1  C 0 1 Y N N N N N 10.184 10.854 22.819 -1.648 2.151  0.111  C4  A1B2Y 2  
A1B2Y C5  C2  C 0 1 Y N N N N N 9.360  11.742 23.498 -1.133 1.167  -0.713 C5  A1B2Y 3  
A1B2Y C6  C3  C 0 1 N N N N N N 9.477  13.235 23.296 0.128  1.425  -1.496 C6  A1B2Y 4  
A1B2Y C7  C4  C 0 1 N N N N N N 10.313 13.859 21.078 1.763  -0.350 -0.826 C7  A1B2Y 5  
A1B2Y C8  C5  C 0 1 N N S N N N 11.574 13.936 20.206 2.633  -0.730 0.373  C8  A1B2Y 6  
A1B2Y C10 C6  C 0 1 N N N N N N 12.547 14.914 20.875 3.702  0.353  0.565  C10 A1B2Y 7  
A1B2Y C13 C7  C 0 1 Y N N N N N 8.423  11.236 24.395 -1.773 -0.053 -0.818 C13 A1B2Y 8  
A1B2Y O1  O1  O 0 1 N N N N N N 11.948 13.823 24.323 1.390  3.058  0.092  O1  A1B2Y 9  
A1B2Y C12 C8  C 0 1 N N N N N N 11.808 13.922 23.109 1.846  1.934  0.099  C12 A1B2Y 10 
A1B2Y C11 C9  C 0 1 N N N N N N 12.951 14.407 22.261 3.008  1.645  1.005  C11 A1B2Y 11 
A1B2Y C9  C10 C 0 1 N N N N N N 11.222 14.399 18.804 3.299  -2.057 0.114  C9  A1B2Y 12 
A1B2Y O   O2  O 0 1 N N N N N N 10.782 15.536 18.600 3.097  -2.644 -0.928 O   A1B2Y 13 
A1B2Y N   N2  N 0 1 N N N N N N 10.633 13.653 22.498 1.289  1.022  -0.698 N   A1B2Y 14 
A1B2Y C3  C11 C 0 1 Y N N N N N 10.081 9.489  23.033 -2.803 1.916  0.836  C3  A1B2Y 15 
A1B2Y C2  C12 C 0 1 Y N N N N N 9.150  8.992  23.930 -3.445 0.698  0.739  C2  A1B2Y 16 
A1B2Y C1  C13 C 0 1 Y N N N N N 8.312  9.865  24.608 -2.936 -0.290 -0.096 C1  A1B2Y 17 
A1B2Y S   S1  S 0 1 N N N N N N 7.101  9.213  25.719 -3.752 -1.847 -0.222 S   A1B2Y 18 
A1B2Y C   C14 C 0 1 N N N N N N 6.404  10.670 26.498 -5.163 -1.660 0.903  C   A1B2Y 19 
A1B2Y H12 H1  H 0 1 N N N N N N 11.186 13.755 16.890 4.280  -2.122 1.874  H12 A1B2Y 20 
A1B2Y H11 H2  H 0 1 N N N N N N 11.765 12.605 18.049 4.544  -3.447 0.876  H11 A1B2Y 21 
A1B2Y H6  H3  H 0 1 N N N N N N 10.913 11.231 22.117 -1.146 3.103  0.191  H6  A1B2Y 22 
A1B2Y H8  H4  H 0 1 N N N N N N 8.566  13.585 22.790 0.106  0.849  -2.421 H8  A1B2Y 23 
A1B2Y H7  H5  H 0 1 N N N N N N 9.553  13.710 24.285 0.199  2.487  -1.731 H7  A1B2Y 24 
A1B2Y H10 H6  H 0 1 N N N N N N 9.692  13.021 20.729 2.348  -0.446 -1.741 H10 A1B2Y 25 
A1B2Y H9  H7  H 0 1 N N N N N N 9.752  14.799 20.974 0.905  -1.021 -0.875 H9  A1B2Y 26 
A1B2Y H   H8  H 0 1 N N N N N N 12.039 12.941 20.156 2.015  -0.796 1.267  H   A1B2Y 27 
A1B2Y H14 H9  H 0 1 N N N N N N 13.447 15.014 20.250 4.410  0.038  1.332  H14 A1B2Y 28 
A1B2Y H13 H10 H 0 1 N N N N N N 12.061 15.895 20.977 4.228  0.521  -0.374 H13 A1B2Y 29 
A1B2Y H17 H11 H 0 1 N N N N N N 7.776  11.914 24.931 -1.370 -0.821 -1.462 H17 A1B2Y 30 
A1B2Y H16 H12 H 0 1 N N N N N N 13.657 13.574 22.129 2.650  1.533  2.028  H16 A1B2Y 31 
A1B2Y H15 H13 H 0 1 N N N N N N 13.449 15.229 22.795 3.718  2.471  0.959  H15 A1B2Y 32 
A1B2Y H5  H14 H 0 1 N N N N N N 10.729 8.810  22.498 -3.202 2.687  1.478  H5  A1B2Y 33 
A1B2Y H4  H15 H 0 1 N N N N N N 9.077  7.928  24.101 -4.346 0.515  1.306  H4  A1B2Y 34 
A1B2Y H2  H16 H 0 1 N N N N N N 5.629  10.367 27.217 -4.799 -1.458 1.911  H2  A1B2Y 35 
A1B2Y H1  H17 H 0 1 N N N N N N 7.198  11.219 27.025 -5.787 -0.832 0.569  H1  A1B2Y 36 
A1B2Y H3  H18 H 0 1 N N N N N N 5.957  11.318 25.730 -5.749 -2.579 0.906  H3  A1B2Y 37 
# 
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 
A1B2Y C   S   SING N N 1  
A1B2Y S   C1  SING N N 2  
A1B2Y C1  C2  SING Y N 3  
A1B2Y C2  C3  DOUB Y N 4  
A1B2Y C3  C4  SING Y N 5  
A1B2Y C4  C5  DOUB Y N 6  
A1B2Y C5  C6  SING N N 7  
A1B2Y C6  N   SING N N 8  
A1B2Y N   C7  SING N N 9  
A1B2Y C7  C8  SING N N 10 
A1B2Y C9  C8  SING N N 11 
A1B2Y N1  C9  SING N N 12 
A1B2Y O   C9  DOUB N N 13 
A1B2Y C8  C10 SING N N 14 
A1B2Y C10 C11 SING N N 15 
A1B2Y C11 C12 SING N N 16 
A1B2Y N   C12 SING N N 17 
A1B2Y C12 O1  DOUB N N 18 
A1B2Y C13 C5  SING Y N 19 
A1B2Y C1  C13 DOUB Y N 20 
A1B2Y N1  H12 SING N N 21 
A1B2Y N1  H11 SING N N 22 
A1B2Y C4  H6  SING N N 23 
A1B2Y C6  H8  SING N N 24 
A1B2Y C6  H7  SING N N 25 
A1B2Y C7  H10 SING N N 26 
A1B2Y C7  H9  SING N N 27 
A1B2Y C8  H   SING N N 28 
A1B2Y C10 H14 SING N N 29 
A1B2Y C10 H13 SING N N 30 
A1B2Y C13 H17 SING N N 31 
A1B2Y C11 H16 SING N N 32 
A1B2Y C11 H15 SING N N 33 
A1B2Y C3  H5  SING N N 34 
A1B2Y C2  H4  SING N N 35 
A1B2Y C   H2  SING N N 36 
A1B2Y C   H1  SING N N 37 
A1B2Y C   H3  SING N N 38 
# 
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 
A1B2Y SMILES           ACDLabs              14.52   "NC(=O)C1CCC(=O)N(Cc2cc(SC)ccc2)C1"                                                                                          
A1B2Y InChI            InChI                1.06    "InChI=1S/C14H18N2O2S/c1-19-12-4-2-3-10(7-12)8-16-9-11(14(15)18)5-6-13(16)17/h2-4,7,11H,5-6,8-9H2,1H3,(H2,15,18)/t11-/m0/s1" 
A1B2Y InChIKey         InChI                1.06    ZJIYWYXPZXQCRR-NSHDSACASA-N                                                                                                  
A1B2Y SMILES_CANONICAL CACTVS               3.385   "CSc1cccc(CN2C[C@H](CCC2=O)C(N)=O)c1"                                                                                        
A1B2Y SMILES           CACTVS               3.385   "CSc1cccc(CN2C[CH](CCC2=O)C(N)=O)c1"                                                                                         
A1B2Y SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1cccc(c1)CN2C[C@H](CCC2=O)C(=O)N"                                                                                        
A1B2Y SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1cccc(c1)CN2CC(CCC2=O)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 
A1B2Y "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[3-(methylsulfanyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide"             
A1B2Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(3-methylsulfanylphenyl)methyl]-6-oxidanylidene-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 
A1B2Y "Create component" 2025-03-21 RCSB 
A1B2Y "Initial release"  2025-04-02 RCSB 
# 
