data_A1B2X
# 
_chem_comp.id                                    A1B2X 
_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                     A1B2X 
_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        7I4J 
_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 
A1B2X N1  N1  N 0 1 N N N N N N 12.346 14.638 17.596 4.782  -2.249 0.472  N1  A1B2X 1  
A1B2X C4  C1  C 0 1 Y N N N N N 11.113 11.756 22.652 -1.702 2.129  0.004  C4  A1B2X 2  
A1B2X C5  C2  C 0 1 Y N N N N N 10.356 12.715 23.313 -1.164 1.102  -0.751 C5  A1B2X 3  
A1B2X C6  C3  C 0 1 N N N N N N 10.626 14.192 23.123 0.115  1.322  -1.517 C6  A1B2X 4  
A1B2X C7  C4  C 0 1 N N N N N N 11.191 14.634 20.769 1.738  -0.406 -0.709 C7  A1B2X 5  
A1B2X C8  C5  C 0 1 N N R N N N 12.202 15.383 19.899 3.165  -0.489 -0.166 C8  A1B2X 6  
A1B2X C10 C6  C 0 1 N N N N N N 13.567 14.708 20.074 3.217  0.221  1.192  C10 A1B2X 7  
A1B2X C13 C7  C 0 1 Y N N N N N 9.367  12.289 24.193 -1.798 -0.124 -0.803 C13 A1B2X 8  
A1B2X O1  O1  O 0 1 N N N N N N 13.288 14.432 23.736 1.281  3.027  0.069  O1  A1B2X 9  
A1B2X C12 C8  C 0 1 N N N N N N 12.972 14.565 22.565 1.792  1.928  0.088  C12 A1B2X 10 
A1B2X C11 C9  C 0 1 N N N N N N 14.030 14.841 21.529 2.993  1.718  0.965  C11 A1B2X 11 
A1B2X C9  C10 C 0 1 N N N N N N 11.791 15.497 18.439 3.558  -1.934 0.004  C9  A1B2X 12 
A1B2X O   O2  O 0 1 N N N N N N 11.001 16.371 18.076 2.773  -2.813 -0.282 O   A1B2X 13 
A1B2X N   N2  N 0 1 N N N N N N 11.681 14.482 22.145 1.257  0.970  -0.670 N   A1B2X 14 
A1B2X C3  C11 C 0 1 Y N N N N N 10.887 10.405 22.864 -2.873 1.930  0.712  C3  A1B2X 15 
A1B2X C2  C12 C 0 1 Y N N N N N 9.918  9.991  23.757 -3.509 0.706  0.669  C2  A1B2X 16 
A1B2X C1  C13 C 0 1 Y N N N N N 9.156  10.932 24.433 -2.977 -0.325 -0.097 C1  A1B2X 17 
A1B2X S   S1  S 0 1 N N N N N N 7.972  10.431 25.644 -3.785 -1.890 -0.154 S   A1B2X 18 
A1B2X C   C14 C 0 1 N N N N N N 7.228  11.979 26.174 -5.223 -1.647 0.924  C   A1B2X 19 
A1B2X H12 H1  H 0 1 N N N N N N 12.129 14.683 16.621 5.410  -1.546 0.701  H12 A1B2X 20 
A1B2X H11 H2  H 0 1 N N N N N N 12.982 13.945 17.935 5.033  -3.179 0.586  H11 A1B2X 21 
A1B2X H6  H3  H 0 1 N N N N N N 11.886 12.067 21.965 -1.205 3.087  0.043  H6  A1B2X 22 
A1B2X H8  H4  H 0 1 N N N N N N 9.697  14.673 22.783 0.117  0.695  -2.408 H8  A1B2X 23 
A1B2X H7  H5  H 0 1 N N N N N N 10.926 14.617 24.092 0.188  2.369  -1.809 H7  A1B2X 24 
A1B2X H10 H6  H 0 1 N N N N N N 11.017 13.637 20.338 1.723  -0.764 -1.738 H10 A1B2X 25 
A1B2X H9  H7  H 0 1 N N N N N N 10.246 15.197 20.785 1.084  -1.030 -0.100 H9  A1B2X 26 
A1B2X H   H8  H 0 1 N N N N N N 12.287 16.404 20.299 3.850  -0.001 -0.860 H   A1B2X 27 
A1B2X H14 H9  H 0 1 N N N N N N 13.483 13.643 19.813 2.434  -0.172 1.842  H14 A1B2X 28 
A1B2X H13 H10 H 0 1 N N N N N N 14.301 15.191 19.412 4.191  0.061  1.654  H13 A1B2X 29 
A1B2X H17 H11 H 0 1 N N N N N N 8.753  13.020 24.698 -1.377 -0.925 -1.392 H17 A1B2X 30 
A1B2X H16 H12 H 0 1 N N N N N N 14.857 14.133 21.689 2.832  2.210  1.924  H16 A1B2X 31 
A1B2X H15 H13 H 0 1 N N N N N N 14.393 15.869 21.678 3.872  2.146  0.483  H15 A1B2X 32 
A1B2X H5  H14 H 0 1 N N N N N N 11.472 9.672  22.328 -3.291 2.734  1.301  H5  A1B2X 33 
A1B2X H4  H15 H 0 1 N N N N N N 9.754  8.937  23.928 -4.423 0.551  1.224  H4  A1B2X 34 
A1B2X H2  H16 H 0 1 N N N N N N 6.465  11.776 26.940 -4.885 -1.387 1.927  H2  A1B2X 35 
A1B2X H1  H17 H 0 1 N N N N N N 8.005  12.634 26.595 -5.842 -0.841 0.529  H1  A1B2X 36 
A1B2X H3  H18 H 0 1 N N N N N N 6.759  12.475 25.311 -5.807 -2.567 0.965  H3  A1B2X 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 
A1B2X C   S   SING N N 1  
A1B2X S   C1  SING N N 2  
A1B2X C1  C2  SING Y N 3  
A1B2X C2  C3  DOUB Y N 4  
A1B2X C3  C4  SING Y N 5  
A1B2X C4  C5  DOUB Y N 6  
A1B2X C5  C6  SING N N 7  
A1B2X C6  N   SING N N 8  
A1B2X N   C7  SING N N 9  
A1B2X C7  C8  SING N N 10 
A1B2X C9  C8  SING N N 11 
A1B2X N1  C9  SING N N 12 
A1B2X O   C9  DOUB N N 13 
A1B2X C8  C10 SING N N 14 
A1B2X C10 C11 SING N N 15 
A1B2X C11 C12 SING N N 16 
A1B2X N   C12 SING N N 17 
A1B2X C12 O1  DOUB N N 18 
A1B2X C13 C5  SING Y N 19 
A1B2X C1  C13 DOUB Y N 20 
A1B2X N1  H12 SING N N 21 
A1B2X N1  H11 SING N N 22 
A1B2X C4  H6  SING N N 23 
A1B2X C6  H8  SING N N 24 
A1B2X C6  H7  SING N N 25 
A1B2X C7  H10 SING N N 26 
A1B2X C7  H9  SING N N 27 
A1B2X C8  H   SING N N 28 
A1B2X C10 H14 SING N N 29 
A1B2X C10 H13 SING N N 30 
A1B2X C13 H17 SING N N 31 
A1B2X C11 H16 SING N N 32 
A1B2X C11 H15 SING N N 33 
A1B2X C3  H5  SING N N 34 
A1B2X C2  H4  SING N N 35 
A1B2X C   H2  SING N N 36 
A1B2X C   H1  SING N N 37 
A1B2X 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 
A1B2X SMILES           ACDLabs              14.52   "NC(=O)C1CCC(=O)N(Cc2cc(SC)ccc2)C1"                                                                                          
A1B2X 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" 
A1B2X InChIKey         InChI                1.06    ZJIYWYXPZXQCRR-NSHDSACASA-N                                                                                                  
A1B2X SMILES_CANONICAL CACTVS               3.385   "CSc1cccc(CN2C[C@@H](CCC2=O)C(N)=O)c1"                                                                                       
A1B2X SMILES           CACTVS               3.385   "CSc1cccc(CN2C[CH](CCC2=O)C(N)=O)c1"                                                                                         
A1B2X SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1cccc(c1)CN2C[C@@H](CCC2=O)C(=O)N"                                                                                       
A1B2X 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 
A1B2X "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[3-(methylsulfanyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide"             
A1B2X "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R})-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 
A1B2X "Create component" 2025-03-21 RCSB 
A1B2X "Initial release"  2025-04-02 RCSB 
# 
