data_A1B2R
# 
_chem_comp.id                                    A1B2R 
_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                     A1B2R 
_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        7I4D 
_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 
A1B2R N1  N1  N 0 1 N N N N N N 11.529 13.505 17.846 4.813  -0.919 -0.553 N1  A1B2R 1  
A1B2R C4  C1  C 0 1 Y N N N N N 10.355 9.541  23.127 -3.783 1.375  -0.754 C4  A1B2R 2  
A1B2R C5  C2  C 0 1 Y N N N N N 10.399 10.908 22.911 -2.733 1.624  0.111  C5  A1B2R 3  
A1B2R C6  C3  C 0 1 Y N N N N N 9.552  11.775 23.603 -1.919 0.590  0.528  C6  A1B2R 4  
A1B2R C7  C4  C 0 1 N N N N N N 9.663  13.266 23.368 -0.775 0.863  1.470  C7  A1B2R 5  
A1B2R C8  C5  C 0 1 N N N N N N 10.464 13.837 21.129 1.311  -0.195 0.575  C8  A1B2R 6  
A1B2R C10 C6  C 0 1 N N N N N N 11.302 14.357 18.832 3.524  -1.031 -0.174 C10 A1B2R 7  
A1B2R C13 C7  C 0 1 N N N N N N 12.003 13.929 23.135 0.758  2.174  0.171  C13 A1B2R 8  
A1B2R O1  O1  O 0 1 N N N N N N 12.176 13.799 24.336 -0.040 3.077  0.312  O1  A1B2R 9  
A1B2R C12 C8  C 0 1 N N N N N N 13.133 14.413 22.263 2.020  2.454  -0.594 C12 A1B2R 10 
A1B2R C11 C9  C 0 1 N N N N N N 12.713 14.864 20.862 2.665  1.137  -1.033 C11 A1B2R 11 
A1B2R C9  C10 C 0 1 N N S N N N 11.702 13.896 20.224 2.734  0.203  0.181  C9  A1B2R 12 
A1B2R O   O2  O 0 1 N N N N N N 10.776 15.460 18.650 3.001  -2.123 -0.118 O   A1B2R 13 
A1B2R N   N2  N 0 1 N N N N N N 10.810 13.665 22.546 0.469  0.987  0.705  N   A1B2R 14 
A1B2R C1  C11 C 0 1 Y N N N N N 8.648  11.225 24.526 -2.157 -0.704 0.078  C1  A1B2R 15 
A1B2R S   S1  S 0 1 N N N N N N 7.607  12.335 25.429 -1.117 -2.026 0.603  S   A1B2R 16 
A1B2R C   C12 C 0 1 N N N N N N 6.614  11.255 26.473 -1.825 -3.464 -0.247 C   A1B2R 17 
A1B2R C3  C13 C 0 1 Y N N N N N 9.460  9.013  24.027 -4.026 0.088  -1.199 C3  A1B2R 18 
A1B2R C2  C14 C 0 1 Y N N N N N 8.605  9.847  24.731 -3.213 -0.951 -0.790 C2  A1B2R 19 
A1B2R H13 H1  H 0 1 N N N N N N 11.272 13.744 16.910 5.232  -0.046 -0.598 H13 A1B2R 20 
A1B2R H12 H2  H 0 1 N N N N N N 11.957 12.622 18.037 5.323  -1.714 -0.778 H12 A1B2R 21 
A1B2R H6  H3  H 0 1 N N N N N N 11.025 8.888  22.587 -4.418 2.186  -1.079 H6  A1B2R 22 
A1B2R H7  H4  H 0 1 N N N N N N 11.101 11.310 22.195 -2.548 2.630  0.459  H7  A1B2R 23 
A1B2R H9  H5  H 0 1 N N N N N N 8.745  13.605 22.865 -0.963 1.790  2.010  H9  A1B2R 24 
A1B2R H8  H6  H 0 1 N N N N N N 9.751  13.763 24.345 -0.684 0.041  2.179  H8  A1B2R 25 
A1B2R H11 H7  H 0 1 N N N N N N 9.837  12.990 20.814 0.896  -0.851 -0.191 H11 A1B2R 26 
A1B2R H10 H8  H 0 1 N N N N N N 9.899  14.774 21.015 1.335  -0.724 1.528  H10 A1B2R 27 
A1B2R H17 H9  H 0 1 N N N N N N 13.858 13.593 22.156 1.785  3.052  -1.474 H17 A1B2R 28 
A1B2R H16 H10 H 0 1 N N N N N N 13.614 15.264 22.767 2.715  3.002  0.041  H16 A1B2R 29 
A1B2R H15 H11 H 0 1 N N N N N N 13.607 14.916 20.223 2.064  0.676  -1.816 H15 A1B2R 30 
A1B2R H14 H12 H 0 1 N N N N N N 12.254 15.861 20.933 3.671  1.328  -1.407 H14 A1B2R 31 
A1B2R H   H13 H 0 1 N N N N N N 12.152 12.894 20.161 3.214  0.717  1.015  H   A1B2R 32 
A1B2R H3  H14 H 0 1 N N N N N N 5.926  11.862 27.080 -1.252 -4.355 0.008  H3  A1B2R 33 
A1B2R H2  H15 H 0 1 N N N N N N 6.034  10.566 25.841 -2.861 -3.596 0.065  H2  A1B2R 34 
A1B2R H1  H16 H 0 1 N N N N N N 7.275  10.677 27.135 -1.788 -3.304 -1.324 H1  A1B2R 35 
A1B2R H5  H17 H 0 1 N N N N N N 9.423  7.945  24.186 -4.847 -0.103 -1.873 H5  A1B2R 36 
A1B2R H4  H18 H 0 1 N N N N N N 7.905  9.429  25.439 -3.401 -1.955 -1.141 H4  A1B2R 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 
A1B2R C   S   SING N N 1  
A1B2R S   C1  SING N N 2  
A1B2R C1  C2  DOUB Y N 3  
A1B2R C2  C3  SING Y N 4  
A1B2R C3  C4  DOUB Y N 5  
A1B2R C4  C5  SING Y N 6  
A1B2R C5  C6  DOUB Y N 7  
A1B2R C1  C6  SING Y N 8  
A1B2R C6  C7  SING N N 9  
A1B2R C7  N   SING N N 10 
A1B2R N   C8  SING N N 11 
A1B2R C8  C9  SING N N 12 
A1B2R C10 C9  SING N N 13 
A1B2R N1  C10 SING N N 14 
A1B2R O   C10 DOUB N N 15 
A1B2R C9  C11 SING N N 16 
A1B2R C11 C12 SING N N 17 
A1B2R C12 C13 SING N N 18 
A1B2R N   C13 SING N N 19 
A1B2R C13 O1  DOUB N N 20 
A1B2R N1  H13 SING N N 21 
A1B2R N1  H12 SING N N 22 
A1B2R C4  H6  SING N N 23 
A1B2R C5  H7  SING N N 24 
A1B2R C7  H9  SING N N 25 
A1B2R C7  H8  SING N N 26 
A1B2R C8  H11 SING N N 27 
A1B2R C8  H10 SING N N 28 
A1B2R C12 H17 SING N N 29 
A1B2R C12 H16 SING N N 30 
A1B2R C11 H15 SING N N 31 
A1B2R C11 H14 SING N N 32 
A1B2R C9  H   SING N N 33 
A1B2R C   H3  SING N N 34 
A1B2R C   H2  SING N N 35 
A1B2R C   H1  SING N N 36 
A1B2R C3  H5  SING N N 37 
A1B2R 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 
A1B2R SMILES           ACDLabs              14.52   "NC(=O)C1CCC(=O)N(Cc2ccccc2SC)C1"                                                                                      
A1B2R 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" 
A1B2R InChIKey         InChI                1.06    RLHAKIZJEMHKDK-NSHDSACASA-N                                                                                            
A1B2R SMILES_CANONICAL CACTVS               3.385   "CSc1ccccc1CN2C[C@H](CCC2=O)C(N)=O"                                                                                    
A1B2R SMILES           CACTVS               3.385   "CSc1ccccc1CN2C[CH](CCC2=O)C(N)=O"                                                                                     
A1B2R SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CN2C[C@H](CCC2=O)C(=O)N"                                                                                    
A1B2R 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 
A1B2R "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[2-(methylsulfanyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide"             
A1B2R "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-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 
A1B2R "Create component" 2025-03-21 RCSB 
A1B2R "Initial release"  2025-04-02 RCSB 
# 
