data_A1B2Q
# 
_chem_comp.id                                    A1B2Q 
_chem_comp.name                                  "(3S)-1-{[2-(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                     A1B2Q 
_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        7I4C 
_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 
A1B2Q N1  N1  N 0 1 N N N N N N 12.285 14.855 17.805 4.371  1.210  1.274  N1  A1B2Q 1  
A1B2Q C4  C1  C 0 1 Y N N N N N 11.257 10.651 22.978 -3.638 -1.432 0.938  C4  A1B2Q 2  
A1B2Q C5  C2  C 0 1 Y N N N N N 11.436 12.016 22.815 -2.627 -1.670 0.024  C5  A1B2Q 3  
A1B2Q C6  C3  C 0 1 Y N N N N N 10.635 12.935 23.491 -1.886 -0.619 -0.478 C6  A1B2Q 4  
A1B2Q C7  C4  C 0 1 N N N N N N 10.802 14.422 23.264 -0.785 -0.880 -1.473 C7  A1B2Q 5  
A1B2Q C8  C5  C 0 1 N N N N N N 11.344 14.933 20.937 1.341  0.181  -0.681 C8  A1B2Q 6  
A1B2Q C10 C6  C 0 1 N N N N N N 11.900 15.830 18.622 3.371  1.143  0.372  C10 A1B2Q 7  
A1B2Q C13 C7  C 0 1 N N N N N N 13.131 14.868 22.731 0.806  -2.186 -0.241 C13 A1B2Q 8  
A1B2Q O1  O1  O 0 1 N N N N N N 13.431 14.795 23.909 0.039  -3.110 -0.411 O1  A1B2Q 9  
A1B2Q C12 C8  C 0 1 N N N N N N 14.197 15.110 21.687 2.059  -2.438 0.548  C12 A1B2Q 10 
A1B2Q C11 C9  C 0 1 N N N N N N 13.730 15.089 20.229 3.073  -1.322 0.286  C11 A1B2Q 11 
A1B2Q C9  C10 C 0 1 N N R N N N 12.334 15.717 20.075 2.361  0.027  0.448  C9  A1B2Q 12 
A1B2Q O   O2  O 0 1 N N N N N N 11.180 16.761 18.251 3.284  1.982  -0.500 O   A1B2Q 13 
A1B2Q N   N2  N 0 1 N N N N N N 11.848 14.757 22.303 0.493  -1.001 -0.766 N   A1B2Q 14 
A1B2Q C1  C11 C 0 1 Y N N N N N 9.651  12.442 24.361 -2.158 0.680  -0.065 C1  A1B2Q 15 
A1B2Q S   S1  S 0 1 N N N N N N 8.664  13.617 25.243 -1.211 2.024  -0.698 S   A1B2Q 16 
A1B2Q C   C12 C 0 1 N N N N N N 7.579  12.589 26.246 -1.935 3.463  0.136  C   A1B2Q 17 
A1B2Q C3  C13 C 0 1 Y N N N N N 10.296 10.182 23.831 -3.915 -0.140 1.346  C3  A1B2Q 18 
A1B2Q C2  C14 C 0 1 Y N N N N N 9.489  11.068 24.527 -3.175 0.915  0.853  C2  A1B2Q 19 
A1B2Q H13 H1  H 0 1 N N N N N N 11.991 14.858 16.849 4.440  0.539  1.971  H13 A1B2Q 20 
A1B2Q H12 H2  H 0 1 N N N N N N 12.869 14.118 18.146 5.023  1.926  1.223  H12 A1B2Q 21 
A1B2Q H6  H3  H 0 1 N N N N N N 11.877 9.957  22.431 -4.216 -2.256 1.329  H6  A1B2Q 22 
A1B2Q H7  H4  H 0 1 N N N N N N 12.210 12.374 22.152 -2.417 -2.680 -0.296 H7  A1B2Q 23 
A1B2Q H9  H5  H 0 1 N N N N N N 9.848  14.826 22.893 -0.992 -1.805 -2.010 H9  A1B2Q 24 
A1B2Q H8  H6  H 0 1 N N N N N N 11.051 14.894 24.226 -0.732 -0.053 -2.181 H8  A1B2Q 25 
A1B2Q H11 H7  H 0 1 N N N N N N 11.181 13.943 20.485 0.721  1.056  -0.489 H11 A1B2Q 26 
A1B2Q H10 H8  H 0 1 N N N N N N 10.391 15.480 20.975 1.867  0.312  -1.627 H10 A1B2Q 27 
A1B2Q H17 H9  H 0 1 N N N N N N 14.965 14.332 21.805 1.818  -2.466 1.611  H17 A1B2Q 28 
A1B2Q H16 H10 H 0 1 N N N N N N 14.641 16.097 21.883 2.489  -3.394 0.249  H16 A1B2Q 29 
A1B2Q H15 H11 H 0 1 N N N N N N 13.693 14.046 19.880 3.891  -1.394 1.003  H15 A1B2Q 30 
A1B2Q H14 H12 H 0 1 N N N N N N 14.446 15.656 19.616 3.464  -1.412 -0.727 H14 A1B2Q 31 
A1B2Q H   H13 H 0 1 N N N N N N 12.388 16.737 20.483 1.850  0.060  1.410  H   A1B2Q 32 
A1B2Q H3  H14 H 0 1 N N N N N N 6.914  13.230 26.843 -1.419 4.367  -0.185 H3  A1B2Q 33 
A1B2Q H2  H15 H 0 1 N N N N N N 6.975  11.944 25.590 -2.992 3.537  -0.121 H2  A1B2Q 34 
A1B2Q H1  H16 H 0 1 N N N N N N 8.185  11.964 26.918 -1.831 3.348  1.215  H1  A1B2Q 35 
A1B2Q H5  H17 H 0 1 N N N N N N 10.166 9.118  23.962 -4.706 0.042  2.059  H5  A1B2Q 36 
A1B2Q H4  H18 H 0 1 N N N N N N 8.732  10.692 25.200 -3.388 1.924  1.176  H4  A1B2Q 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 
A1B2Q C   S   SING N N 1  
A1B2Q S   C1  SING N N 2  
A1B2Q C1  C2  DOUB Y N 3  
A1B2Q C2  C3  SING Y N 4  
A1B2Q C3  C4  DOUB Y N 5  
A1B2Q C4  C5  SING Y N 6  
A1B2Q C5  C6  DOUB Y N 7  
A1B2Q C1  C6  SING Y N 8  
A1B2Q C6  C7  SING N N 9  
A1B2Q C7  N   SING N N 10 
A1B2Q N   C8  SING N N 11 
A1B2Q C8  C9  SING N N 12 
A1B2Q C10 C9  SING N N 13 
A1B2Q N1  C10 SING N N 14 
A1B2Q O   C10 DOUB N N 15 
A1B2Q C9  C11 SING N N 16 
A1B2Q C11 C12 SING N N 17 
A1B2Q C12 C13 SING N N 18 
A1B2Q N   C13 SING N N 19 
A1B2Q C13 O1  DOUB N N 20 
A1B2Q N1  H13 SING N N 21 
A1B2Q N1  H12 SING N N 22 
A1B2Q C4  H6  SING N N 23 
A1B2Q C5  H7  SING N N 24 
A1B2Q C7  H9  SING N N 25 
A1B2Q C7  H8  SING N N 26 
A1B2Q C8  H11 SING N N 27 
A1B2Q C8  H10 SING N N 28 
A1B2Q C12 H17 SING N N 29 
A1B2Q C12 H16 SING N N 30 
A1B2Q C11 H15 SING N N 31 
A1B2Q C11 H14 SING N N 32 
A1B2Q C9  H   SING N N 33 
A1B2Q C   H3  SING N N 34 
A1B2Q C   H2  SING N N 35 
A1B2Q C   H1  SING N N 36 
A1B2Q C3  H5  SING N N 37 
A1B2Q C2  H4  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 
A1B2Q SMILES           ACDLabs              14.52   "NC(=O)C1CCC(=O)N(Cc2ccccc2SC)C1"                                                                                      
A1B2Q InChI            InChI                1.06    "InChI=1S/C14H18N2O2S/c1-19-12-5-3-2-4-10(12)8-16-9-11(14(15)18)6-7-13(16)17/h2-5,11H,6-9H2,1H3,(H2,15,18)/t11-/m0/s1" 
A1B2Q InChIKey         InChI                1.06    RLHAKIZJEMHKDK-NSHDSACASA-N                                                                                            
A1B2Q SMILES_CANONICAL CACTVS               3.385   "CSc1ccccc1CN2C[C@@H](CCC2=O)C(N)=O"                                                                                   
A1B2Q SMILES           CACTVS               3.385   "CSc1ccccc1CN2C[CH](CCC2=O)C(N)=O"                                                                                     
A1B2Q SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CN2C[C@@H](CCC2=O)C(=O)N"                                                                                   
A1B2Q SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CN2CC(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 
A1B2Q "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[2-(methylsulfanyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide"             
A1B2Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R})-1-[(2-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 
A1B2Q "Create component" 2025-03-21 RCSB 
A1B2Q "Initial release"  2025-04-02 RCSB 
# 
