data_A1B3A
# 
_chem_comp.id                                    A1B3A 
_chem_comp.name                                  "(3S)-1-{[2-(methylsulfanyl)phenyl]acetyl}piperidine-3-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H20 N2 O3 S2" 
_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                        328.450 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B3A 
_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        7I4U 
_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 
A1B3A N1  N1  N 0 1 N N N N N N 10.000 15.151 17.313 3.771  0.784  2.171  N1  A1B3A 1  
A1B3A C4  C1  C 0 1 Y N N N N N 5.332  12.481 25.350 -4.855 -1.719 1.167  C4  A1B3A 2  
A1B3A C5  C2  C 0 1 Y N N N N N 6.012  13.536 24.775 -3.689 -1.936 0.456  C5  A1B3A 3  
A1B3A C6  C3  C 0 1 Y N N N N N 7.155  13.325 24.008 -3.033 -0.877 -0.139 C6  A1B3A 4  
A1B3A C7  C4  C 0 1 N N N N N N 8.016  14.518 23.662 -1.763 -1.115 -0.914 C7  A1B3A 5  
A1B3A C8  C5  C 0 1 N N N N N N 8.047  14.842 22.178 -0.576 -0.877 -0.016 C8  A1B3A 6  
A1B3A C10 C6  C 0 1 N N N N N N 11.389 16.139 22.175 1.836  -0.418 -2.553 C10 A1B3A 7  
A1B3A C13 C7  C 0 1 N N N N N N 9.091  16.131 20.374 1.841  -0.803 0.366  C13 A1B3A 8  
A1B3A O2  O1  O 0 1 N N N N N N 12.138 16.191 17.860 5.033  1.511  0.221  O2  A1B3A 9  
A1B3A S1  S1  S 0 1 N N N N N N 10.739 16.301 18.123 4.294  0.377  0.653  S1  A1B3A 10 
A1B3A O1  O2  O 0 1 N N N N N N 10.052 17.539 17.886 4.923  -0.885 0.825  O1  A1B3A 11 
A1B3A C12 C8  C 0 1 N N S N N N 10.504 15.898 19.845 2.772  0.202  -0.319 C12 A1B3A 12 
A1B3A C11 C9  C 0 1 N N N N N N 11.490 16.655 20.738 3.116  -0.301 -1.722 C11 A1B3A 13 
A1B3A C9  C10 C 0 1 N N N N N N 9.976  16.321 22.693 0.895  -1.431 -1.893 C9  A1B3A 14 
A1B3A N   N2  N 0 1 N N N N N N 8.995  15.714 21.777 0.674  -1.031 -0.496 N   A1B3A 15 
A1B3A O   O3  O 0 1 N N N N N N 7.211  14.409 21.414 -0.745 -0.547 1.139  O   A1B3A 16 
A1B3A C1  C11 C 0 1 Y N N N N N 7.553  12.005 23.757 -3.548 0.409  -0.024 C1  A1B3A 17 
A1B3A S   S2  S 0 1 N N N N N N 8.971  11.768 22.726 -2.711 1.765  -0.777 S   A1B3A 18 
A1B3A C   C12 C 0 1 N N N N N N 9.232  9.998  22.731 -3.755 3.183  -0.338 C   A1B3A 19 
A1B3A C3  C13 C 0 1 Y N N N N N 5.754  11.196 25.136 -5.373 -0.441 1.279  C3  A1B3A 20 
A1B3A C2  C14 C 0 1 Y N N N N N 6.846  10.943 24.317 -4.720 0.624  0.690  C2  A1B3A 21 
A1B3A H16 H1  H 0 1 N N N N N N 10.095 15.320 16.332 4.049  1.623  2.570  H16 A1B3A 22 
A1B3A H17 H2  H 0 1 N N N N N N 10.409 14.267 17.540 3.184  0.185  2.658  H17 A1B3A 23 
A1B3A H6  H3  H 0 1 N N N N N N 4.467  12.669 25.969 -5.366 -2.549 1.632  H6  A1B3A 24 
A1B3A H7  H4  H 0 1 N N N N N N 5.651  14.543 24.923 -3.290 -2.936 0.368  H7  A1B3A 25 
A1B3A H8  H5  H 0 1 N N N N N N 7.626  15.395 24.200 -1.745 -2.143 -1.275 H8  A1B3A 26 
A1B3A H9  H6  H 0 1 N N N N N N 9.044  14.311 23.993 -1.720 -0.431 -1.761 H9  A1B3A 27 
A1B3A H12 H7  H 0 1 N N N N N N 12.086 16.701 22.814 1.346  0.554  -2.604 H12 A1B3A 28 
A1B3A H13 H8  H 0 1 N N N N N N 11.651 15.071 22.198 2.085  -0.754 -3.559 H13 A1B3A 29 
A1B3A H18 H9  H 0 1 N N N N N N 8.847  17.201 20.296 2.370  -1.744 0.521  H18 A1B3A 30 
A1B3A H19 H10 H 0 1 N N N N N N 8.378  15.547 19.773 1.516  -0.405 1.327  H19 A1B3A 31 
A1B3A H   H11 H 0 1 N N N N N N 10.726 14.824 19.927 2.273  1.169  -0.391 H   A1B3A 32 
A1B3A H14 H12 H 0 1 N N N N N N 11.251 17.729 20.718 3.593  -1.279 -1.650 H14 A1B3A 33 
A1B3A H15 H13 H 0 1 N N N N N N 12.513 16.500 20.365 3.798  0.400  -2.202 H15 A1B3A 34 
A1B3A H10 H14 H 0 1 N N N N N N 9.763  17.396 22.787 -0.057 -1.445 -2.424 H10 A1B3A 35 
A1B3A H11 H15 H 0 1 N N N N N N 9.890  15.843 23.680 1.346  -2.423 -1.924 H11 A1B3A 36 
A1B3A H2  H16 H 0 1 N N N N N N 10.105 9.754  22.108 -3.327 4.093  -0.758 H2  A1B3A 37 
A1B3A H1  H17 H 0 1 N N N N N N 9.411  9.657  23.761 -4.758 3.034  -0.739 H1  A1B3A 38 
A1B3A H3  H18 H 0 1 N N N N N N 8.341  9.495  22.327 -3.808 3.273  0.747  H3  A1B3A 39 
A1B3A H5  H19 H 0 1 N N N N N N 5.234  10.375 25.607 -6.284 -0.275 1.834  H5  A1B3A 40 
A1B3A H4  H20 H 0 1 N N N N N N 7.147  9.926  24.114 -5.122 1.622  0.782  H4  A1B3A 41 
# 
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 
A1B3A C   S   SING N N 1  
A1B3A S   C1  SING N N 2  
A1B3A C1  C2  DOUB Y N 3  
A1B3A C2  C3  SING Y N 4  
A1B3A C3  C4  DOUB Y N 5  
A1B3A C4  C5  SING Y N 6  
A1B3A C5  C6  DOUB Y N 7  
A1B3A C1  C6  SING Y N 8  
A1B3A C6  C7  SING N N 9  
A1B3A C7  C8  SING N N 10 
A1B3A O   C8  DOUB N N 11 
A1B3A C8  N   SING N N 12 
A1B3A N   C9  SING N N 13 
A1B3A C9  C10 SING N N 14 
A1B3A C10 C11 SING N N 15 
A1B3A C11 C12 SING N N 16 
A1B3A C12 S1  SING N N 17 
A1B3A N1  S1  SING N N 18 
A1B3A O1  S1  DOUB N N 19 
A1B3A S1  O2  DOUB N N 20 
A1B3A C13 C12 SING N N 21 
A1B3A N   C13 SING N N 22 
A1B3A N1  H16 SING N N 23 
A1B3A N1  H17 SING N N 24 
A1B3A C4  H6  SING N N 25 
A1B3A C5  H7  SING N N 26 
A1B3A C7  H8  SING N N 27 
A1B3A C7  H9  SING N N 28 
A1B3A C10 H12 SING N N 29 
A1B3A C10 H13 SING N N 30 
A1B3A C13 H18 SING N N 31 
A1B3A C13 H19 SING N N 32 
A1B3A C12 H   SING N N 33 
A1B3A C11 H14 SING N N 34 
A1B3A C11 H15 SING N N 35 
A1B3A C9  H10 SING N N 36 
A1B3A C9  H11 SING N N 37 
A1B3A C   H2  SING N N 38 
A1B3A C   H1  SING N N 39 
A1B3A C   H3  SING N N 40 
A1B3A C3  H5  SING N N 41 
A1B3A C2  H4  SING N N 42 
# 
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 
A1B3A SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1SC)N1CCCC(C1)S(N)(=O)=O"                                                                                                    
A1B3A InChI            InChI                1.06    "InChI=1S/C14H20N2O3S2/c1-20-13-7-3-2-5-11(13)9-14(17)16-8-4-6-12(10-16)21(15,18)19/h2-3,5,7,12H,4,6,8-10H2,1H3,(H2,15,18,19)/t12-/m0/s1" 
A1B3A InChIKey         InChI                1.06    IJMORUNSZSDHCA-LBPRGKRZSA-N                                                                                                               
A1B3A SMILES_CANONICAL CACTVS               3.385   "CSc1ccccc1CC(=O)N2CCC[C@@H](C2)[S](N)(=O)=O"                                                                                             
A1B3A SMILES           CACTVS               3.385   "CSc1ccccc1CC(=O)N2CCC[CH](C2)[S](N)(=O)=O"                                                                                               
A1B3A SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CCC[C@@H](C2)S(=O)(=O)N"                                                                                               
A1B3A SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CCCC(C2)S(=O)(=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 
A1B3A "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[2-(methylsulfanyl)phenyl]acetyl}piperidine-3-sulfonamide"      
A1B3A "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2-methylsulfanylphenyl)ethanoyl]piperidine-3-sulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B3A "Create component" 2025-03-21 RCSB 
A1B3A "Initial release"  2025-04-02 RCSB 
# 
