data_A1B2K
# 
_chem_comp.id                                    A1B2K 
_chem_comp.name                                  "(3S)-1-{[2-bromo-6-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H19 Br 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                        371.293 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B2K 
_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        7I46 
_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 
A1B2K N1  N1  N  0 1 N N N N N N 11.472 13.506 17.624 4.970  0.281  -2.376 N1  A1B2K 1  
A1B2K C4  C1  C  0 1 Y N N N N N 7.807  9.074  24.960 -3.589 -1.275 -0.914 C4  A1B2K 2  
A1B2K C5  C2  C  0 1 Y N N N N N 8.656  10.005 24.392 -2.405 -1.127 -0.212 C5  A1B2K 3  
A1B2K C6  C3  C  0 1 Y N N N N N 8.549  11.370 24.661 -2.010 0.123  0.222  C6  A1B2K 4  
A1B2K C7  C4  C  0 1 N N N N N N 9.541  12.353 24.076 -0.720 0.284  0.986  C7  A1B2K 5  
A1B2K C8  C5  C  0 1 N N N N N N 9.204  12.784 22.660 0.407  0.541  0.020  C8  A1B2K 6  
A1B2K C10 C6  C  0 1 N N N N N N 12.356 14.429 22.187 3.065  -0.356 2.163  C10 A1B2K 7  
A1B2K C13 C7  C  0 1 N N N N N N 11.053 14.368 18.535 5.081  0.271  -1.033 C13 A1B2K 8  
A1B2K O1  O1  O  0 1 N N N N N N 10.556 15.457 18.246 6.146  0.522  -0.510 O1  A1B2K 9  
A1B2K C12 C8  C  0 1 N N S N N N 11.207 13.937 19.983 3.881  -0.053 -0.180 C12 A1B2K 10 
A1B2K C11 C9  C  0 1 N N N N N N 12.254 14.796 20.706 4.274  0.005  1.298  C11 A1B2K 11 
A1B2K C9  C10 C  0 1 N N N N N N 10.995 14.517 22.858 1.946  0.662  1.920  C9  A1B2K 12 
A1B2K C14 C11 C  0 1 N N N N N N 9.865  14.100 20.703 2.771  0.968  -0.450 C14 A1B2K 13 
A1B2K N   N2  N  0 1 N N N N N N 9.991  13.736 22.117 1.662  0.717  0.480  N   A1B2K 14 
A1B2K O   O2  O  0 1 N N N N N N 8.260  12.300 22.056 0.186  0.589  -1.172 O   A1B2K 15 
A1B2K C1  C12 C  0 1 Y N N N N N 7.535  11.778 25.536 -2.802 1.232  -0.046 C1  A1B2K 16 
A1B2K S   S1  S  0 1 N N N N N N 7.335  13.495 25.900 -2.305 2.828  0.511  S   A1B2K 17 
A1B2K C   C13 C  0 1 N N N N N N 8.205  13.689 27.455 -3.647 3.901  -0.072 C   A1B2K 18 
A1B2K BR  BR1 BR 0 0 N N N N N N 10.025 9.363  23.243 -1.328 -2.638 0.153  BR  A1B2K 19 
A1B2K C3  C14 C  0 1 Y N N N N N 6.832  9.497  25.841 -4.376 -0.172 -1.188 C3  A1B2K 20 
A1B2K C2  C15 C  0 1 Y N N N N N 6.688  10.842 26.128 -3.990 1.080  -0.751 C2  A1B2K 21 
A1B2K H16 H1  H  0 1 N N N N N N 11.392 13.727 16.652 5.742  0.490  -2.925 H16 A1B2K 22 
A1B2K H15 H2  H  0 1 N N N N N N 11.869 12.633 17.907 4.119  0.076  -2.794 H15 A1B2K 23 
A1B2K H6  H3  H  0 1 N N N N N N 7.905  8.026  24.717 -3.896 -2.254 -1.253 H6  A1B2K 24 
A1B2K H7  H4  H  0 1 N N N N N N 9.563  13.247 24.716 -0.808 1.124  1.674  H7  A1B2K 25 
A1B2K H8  H5  H  0 1 N N N N N N 10.535 11.882 24.069 -0.516 -0.627 1.549  H8  A1B2K 26 
A1B2K H11 H6  H  0 1 N N N N N N 13.049 15.124 22.684 2.713  -1.353 1.899  H11 A1B2K 27 
A1B2K H12 H7  H  0 1 N N N N N N 12.738 13.402 22.279 3.351  -0.338 3.215  H12 A1B2K 28 
A1B2K H   H8  H  0 1 N N N N N N 11.514 12.882 20.021 3.522  -1.053 -0.422 H   A1B2K 29 
A1B2K H13 H9  H  0 1 N N N N N N 11.969 15.855 20.619 4.610  1.012  1.545  H13 A1B2K 30 
A1B2K H14 H10 H  0 1 N N N N N N 13.234 14.640 20.231 5.081  -0.703 1.487  H14 A1B2K 31 
A1B2K H10 H11 H  0 1 N N N N N N 10.678 15.570 22.893 1.049  0.354  2.458  H10 A1B2K 32 
A1B2K H9  H12 H  0 1 N N N N N N 11.073 14.124 23.882 2.263  1.644  2.270  H9  A1B2K 33 
A1B2K H17 H13 H  0 1 N N N N N N 9.539  15.148 20.627 3.157  1.976  -0.296 H17 A1B2K 34 
A1B2K H18 H14 H  0 1 N N N N N N 9.118  13.448 20.227 2.421  0.864  -1.477 H18 A1B2K 35 
A1B2K H3  H15 H  0 1 N N N N N N 8.144  14.738 27.781 -3.716 3.839  -1.158 H3  A1B2K 36 
A1B2K H1  H16 H  0 1 N N N N N N 7.745  13.041 28.216 -4.589 3.577  0.371  H1  A1B2K 37 
A1B2K H2  H17 H  0 1 N N N N N N 9.260  13.407 27.322 -3.443 4.930  0.222  H2  A1B2K 38 
A1B2K H5  H18 H  0 1 N N N N N N 6.179  8.775  26.308 -5.299 -0.291 -1.735 H5  A1B2K 39 
A1B2K H4  H19 H  0 1 N N N N N N 5.918  11.168 26.812 -4.608 1.940  -0.962 H4  A1B2K 40 
# 
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 
A1B2K C   S   SING N N 1  
A1B2K S   C1  SING N N 2  
A1B2K C1  C2  DOUB Y N 3  
A1B2K C2  C3  SING Y N 4  
A1B2K C3  C4  DOUB Y N 5  
A1B2K C4  C5  SING Y N 6  
A1B2K BR  C5  SING N N 7  
A1B2K C5  C6  DOUB Y N 8  
A1B2K C1  C6  SING Y N 9  
A1B2K C6  C7  SING N N 10 
A1B2K C7  C8  SING N N 11 
A1B2K O   C8  DOUB N N 12 
A1B2K C8  N   SING N N 13 
A1B2K N   C9  SING N N 14 
A1B2K C9  C10 SING N N 15 
A1B2K C10 C11 SING N N 16 
A1B2K C11 C12 SING N N 17 
A1B2K C12 C13 SING N N 18 
A1B2K N1  C13 SING N N 19 
A1B2K C13 O1  DOUB N N 20 
A1B2K C14 C12 SING N N 21 
A1B2K N   C14 SING N N 22 
A1B2K N1  H16 SING N N 23 
A1B2K N1  H15 SING N N 24 
A1B2K C4  H6  SING N N 25 
A1B2K C7  H7  SING N N 26 
A1B2K C7  H8  SING N N 27 
A1B2K C10 H11 SING N N 28 
A1B2K C10 H12 SING N N 29 
A1B2K C12 H   SING N N 30 
A1B2K C11 H13 SING N N 31 
A1B2K C11 H14 SING N N 32 
A1B2K C9  H10 SING N N 33 
A1B2K C9  H9  SING N N 34 
A1B2K C14 H17 SING N N 35 
A1B2K C14 H18 SING N N 36 
A1B2K C   H3  SING N N 37 
A1B2K C   H1  SING N N 38 
A1B2K C   H2  SING N N 39 
A1B2K C3  H5  SING N N 40 
A1B2K C2  H4  SING N N 41 
# 
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 
A1B2K SMILES           ACDLabs              14.52   "O=C(Cc1c(SC)cccc1Br)N1CCCC(C1)C(N)=O"                                                                                               
A1B2K InChI            InChI                1.06    "InChI=1S/C15H19BrN2O2S/c1-21-13-6-2-5-12(16)11(13)8-14(19)18-7-3-4-10(9-18)15(17)20/h2,5-6,10H,3-4,7-9H2,1H3,(H2,17,20)/t10-/m0/s1" 
A1B2K InChIKey         InChI                1.06    SRQVRMUCHBMAPS-JTQLQIEISA-N                                                                                                          
A1B2K SMILES_CANONICAL CACTVS               3.385   "CSc1cccc(Br)c1CC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                          
A1B2K SMILES           CACTVS               3.385   "CSc1cccc(Br)c1CC(=O)N2CCC[CH](C2)C(N)=O"                                                                                            
A1B2K SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1cccc(c1CC(=O)N2CCC[C@@H](C2)C(=O)N)Br"                                                                                          
A1B2K SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1cccc(c1CC(=O)N2CCCC(C2)C(=O)N)Br"                                                                                               
# 
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 
A1B2K "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[2-bromo-6-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxamide"          
A1B2K "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2-bromanyl-6-methylsulfanyl-phenyl)ethanoyl]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 
A1B2K "Create component" 2025-03-21 RCSB 
A1B2K "Initial release"  2025-04-02 RCSB 
# 
