data_A1B33
# 
_chem_comp.id                                    A1B33 
_chem_comp.name                                  "(3S)-1-[2-(methylsulfanyl)benzoyl]piperidine-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                     A1B33 
_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        7I5M 
_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 
A1B33 N1  N1  N 0 1 N N N N N N 11.392 14.584 18.009 4.582  1.623  0.809  N1  A1B33 1  
A1B33 C4  C1  C 0 1 Y N N N N N 7.048  12.065 25.721 -3.170 -2.392 0.554  C4  A1B33 2  
A1B33 C5  C2  C 0 1 Y N N N N N 7.366  12.930 24.684 -1.931 -1.873 0.862  C5  A1B33 3  
A1B33 C6  C3  C 0 1 Y N N N N N 8.307  12.556 23.721 -1.648 -0.534 0.581  C6  A1B33 4  
A1B33 C7  C4  C 0 1 N N N N N N 8.399  13.333 22.434 -0.325 0.029  0.907  C7  A1B33 5  
A1B33 C8  C5  C 0 1 N N N N N N 10.434 14.576 23.264 0.707  -1.703 -0.482 C8  A1B33 6  
A1B33 C10 C6  C 0 1 N N N N N N 11.918 15.294 21.327 2.982  -1.049 -1.278 C10 A1B33 7  
A1B33 C13 C7  C 0 1 N N N N N N 9.497  14.971 21.012 2.119  -0.095 0.863  C13 A1B33 8  
A1B33 O1  O1  O 0 1 N N N N N N 10.470 16.497 18.760 5.294  -0.119 -0.366 O1  A1B33 9  
A1B33 C12 C8  C 0 1 N N N N N N 10.922 15.363 18.975 4.361  0.554  0.019  C12 A1B33 10 
A1B33 C11 C9  C 0 1 N N S N N N 10.857 14.742 20.361 2.955  0.196  -0.387 C11 A1B33 11 
A1B33 C9  C10 C 0 1 N N N N N N 11.847 14.539 22.663 1.558  -1.395 -1.718 C9  A1B33 12 
A1B33 N   N2  N 0 1 N N N N N N 9.409  14.216 22.269 0.792  -0.568 0.447  N   A1B33 13 
A1B33 O   O2  O 0 1 N N N N N N 7.555  13.135 21.566 -0.242 1.031  1.591  O   A1B33 14 
A1B33 C1  C11 C 0 1 Y N N N N N 8.965  11.317 23.844 -2.632 0.273  -0.013 C1  A1B33 15 
A1B33 S   S1  S 0 1 N N N N N N 10.192 10.875 22.646 -2.294 1.966  -0.368 S   A1B33 16 
A1B33 C   C12 C 0 1 N N N N N N 10.234 9.052  22.708 -3.848 2.547  -1.102 C   A1B33 17 
A1B33 C3  C13 C 0 1 Y N N N N N 7.654  10.830 25.803 -4.137 -1.595 -0.037 C3  A1B33 18 
A1B33 C2  C14 C 0 1 Y N N N N N 8.616  10.458 24.880 -3.876 -0.269 -0.315 C2  A1B33 19 
A1B33 H15 H1  H 0 1 N N N N N N 11.391 14.906 17.062 5.487  1.854  1.071  H15 A1B33 20 
A1B33 H14 H2  H 0 1 N N N N N N 11.748 13.675 18.228 3.836  2.164  1.114  H14 A1B33 21 
A1B33 H6  H3  H 0 1 N N N N N N 6.324  12.360 26.466 -3.387 -3.428 0.772  H6  A1B33 22 
A1B33 H7  H4  H 0 1 N N N N N N 6.885  13.895 24.621 -1.180 -2.500 1.319  H7  A1B33 23 
A1B33 H8  H5  H 0 1 N N N N N N 10.230 15.592 23.634 -0.331 -1.853 -0.781 H8  A1B33 24 
A1B33 H9  H6  H 0 1 N N N N N N 10.384 13.864 24.101 1.081  -2.605 0.004  H9  A1B33 25 
A1B33 H12 H7  H 0 1 N N N N N N 11.732 16.364 21.502 3.596  -0.853 -2.157 H12 A1B33 26 
A1B33 H13 H8  H 0 1 N N N N N N 12.917 15.163 20.886 3.403  -1.885 -0.720 H13 A1B33 27 
A1B33 H16 H9  H 0 1 N N N N N N 9.369  16.043 21.221 2.611  -0.863 1.461  H16 A1B33 28 
A1B33 H17 H10 H 0 1 N N N N N N 8.704  14.634 20.328 2.016  0.816  1.454  H17 A1B33 29 
A1B33 H   H11 H 0 1 N N N N N N 11.014 13.658 20.263 2.511  1.026  -0.936 H   A1B33 30 
A1B33 H10 H12 H 0 1 N N N N N N 12.548 15.003 23.372 1.581  -2.267 -2.371 H10 A1B33 31 
A1B33 H11 H13 H 0 1 N N N N N N 12.135 13.491 22.496 1.127  -0.549 -2.254 H11 A1B33 32 
A1B33 H2  H14 H 0 1 N N N N N N 10.977 8.677  21.989 -4.658 2.423  -0.383 H2  A1B33 33 
A1B33 H1  H15 H 0 1 N N N N N N 10.509 8.726  23.722 -3.754 3.601  -1.365 H1  A1B33 34 
A1B33 H3  H16 H 0 1 N N N N N N 9.241  8.654  22.451 -4.066 1.967  -1.998 H3  A1B33 35 
A1B33 H5  H17 H 0 1 N N N N N N 7.376  10.148 26.593 -5.105 -2.012 -0.274 H5  A1B33 36 
A1B33 H4  H18 H 0 1 N N N N N N 9.098  9.495  24.965 -4.636 0.346  -0.772 H4  A1B33 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 
A1B33 C   S   SING N N 1  
A1B33 S   C1  SING N N 2  
A1B33 C1  C2  DOUB Y N 3  
A1B33 C2  C3  SING Y N 4  
A1B33 C3  C4  DOUB Y N 5  
A1B33 C4  C5  SING Y N 6  
A1B33 C5  C6  DOUB Y N 7  
A1B33 C1  C6  SING Y N 8  
A1B33 C6  C7  SING N N 9  
A1B33 O   C7  DOUB N N 10 
A1B33 C7  N   SING N N 11 
A1B33 N   C8  SING N N 12 
A1B33 C8  C9  SING N N 13 
A1B33 C9  C10 SING N N 14 
A1B33 C10 C11 SING N N 15 
A1B33 C11 C12 SING N N 16 
A1B33 N1  C12 SING N N 17 
A1B33 C12 O1  DOUB N N 18 
A1B33 C13 C11 SING N N 19 
A1B33 N   C13 SING N N 20 
A1B33 N1  H15 SING N N 21 
A1B33 N1  H14 SING N N 22 
A1B33 C4  H6  SING N N 23 
A1B33 C5  H7  SING N N 24 
A1B33 C8  H8  SING N N 25 
A1B33 C8  H9  SING N N 26 
A1B33 C10 H12 SING N N 27 
A1B33 C10 H13 SING N N 28 
A1B33 C13 H16 SING N N 29 
A1B33 C13 H17 SING N N 30 
A1B33 C11 H   SING N N 31 
A1B33 C9  H10 SING N N 32 
A1B33 C9  H11 SING N N 33 
A1B33 C   H2  SING N N 34 
A1B33 C   H1  SING N N 35 
A1B33 C   H3  SING N N 36 
A1B33 C3  H5  SING N N 37 
A1B33 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 
A1B33 SMILES           ACDLabs              14.52   "O=C(c1ccccc1SC)N1CCCC(C1)C(N)=O"                                                                                              
A1B33 InChI            InChI                1.06    "InChI=1S/C14H18N2O2S/c1-19-12-7-3-2-6-11(12)14(18)16-8-4-5-10(9-16)13(15)17/h2-3,6-7,10H,4-5,8-9H2,1H3,(H2,15,17)/t10-/m0/s1" 
A1B33 InChIKey         InChI                1.06    YOUXGCKURFHYGE-JTQLQIEISA-N                                                                                                    
A1B33 SMILES_CANONICAL CACTVS               3.385   "CSc1ccccc1C(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                         
A1B33 SMILES           CACTVS               3.385   "CSc1ccccc1C(=O)N2CCC[CH](C2)C(N)=O"                                                                                           
A1B33 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1C(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                         
A1B33 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1C(=O)N2CCCC(C2)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 
A1B33 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[2-(methylsulfanyl)benzoyl]piperidine-3-carboxamide"         
A1B33 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-(2-methylsulfanylphenyl)carbonylpiperidine-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 
A1B33 "Create component" 2025-03-21 RCSB 
A1B33 "Initial release"  2025-04-02 RCSB 
# 
