data_A1B6D
# 
_chem_comp.id                                    A1B6D 
_chem_comp.name                                  "(3S,6R)-1-{[5-bromo-2-(methylsulfanyl)phenyl]acetyl}-6-methylpiperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H21 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                     2025-03-24 
_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                        385.319 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B6D 
_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        7I7J 
_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 
A1B6D N1  N1  N  0 1 N N N N N N 23.897 13.900 14.805 -4.622 0.948  -2.855 N1  A1B6D 1  
A1B6D C4  C1  C  0 1 Y N N N N N 29.073 10.249 7.182  3.437  0.244  -0.219 C4  A1B6D 2  
A1B6D C5  C2  C  0 1 Y N N N N N 28.482 11.394 7.676  2.126  0.665  -0.362 C5  A1B6D 3  
A1B6D C6  C3  C  0 1 Y N N N N N 27.280 11.313 8.382  1.109  -0.263 -0.462 C6  A1B6D 4  
A1B6D C7  C4  C  0 1 N N N N N N 26.597 12.613 8.746  -0.318 0.196  -0.619 C7  A1B6D 5  
A1B6D C8  C5  C  0 1 N N N N N N 26.482 12.800 10.249 -0.982 0.244  0.734  C8  A1B6D 6  
A1B6D C10 C6  C  0 1 N N R N N N 24.283 14.742 12.557 -4.293 0.317  -0.486 C10 A1B6D 7  
A1B6D C13 C7  C  0 1 N N N N N N 22.910 13.562 10.765 -4.260 -0.240 1.951  C13 A1B6D 8  
A1B6D C15 C8  C  0 1 N N N N N N 24.282 15.164 9.307  -2.072 -0.129 3.161  C15 A1B6D 9  
A1B6D O1  O1  O  0 1 N N N N N N 24.801 15.945 14.568 -6.236 1.318  -1.378 O1  A1B6D 10 
A1B6D C11 C9  C  0 1 N N N N N N 24.324 14.925 14.065 -5.121 0.897  -1.604 C11 A1B6D 11 
A1B6D C9  C10 C  0 1 N N N N N N 25.314 13.686 12.181 -3.001 1.125  -0.334 C9  A1B6D 12 
A1B6D C12 C11 C  0 1 N N N N N N 22.866 14.420 12.036 -5.086 0.379  0.822  C12 A1B6D 13 
A1B6D C14 C12 C  0 1 N N R N N N 24.179 13.777 9.941  -2.966 0.563  2.131  C14 A1B6D 14 
A1B6D N   N2  N  0 1 N N N N N N 25.384 13.436 10.732 -2.269 0.630  0.840  N   A1B6D 15 
A1B6D O   O2  O  0 1 N N N N N N 27.342 12.371 11.004 -0.357 -0.064 1.727  O   A1B6D 16 
A1B6D C1  C13 C  0 1 Y N N N N N 26.715 10.049 8.610  1.401  -1.621 -0.419 C1  A1B6D 17 
A1B6D S   S1  S  0 1 N N N N N N 25.246 9.964  9.593  0.106  -2.808 -0.553 S   A1B6D 18 
A1B6D C   C14 C  0 1 N N N N N N 24.955 8.216  9.796  0.990  -4.389 -0.450 C   A1B6D 19 
A1B6D BR  BR1 BR 0 0 N N N N N N 30.713 10.398 6.223  4.827  1.518  -0.081 BR  A1B6D 20 
A1B6D C3  C15 C  0 1 Y N N N N N 28.513 9.004  7.383  3.731  -1.107 -0.170 C3  A1B6D 21 
A1B6D C2  C16 C  0 1 Y N N N N N 27.328 8.906  8.098  2.718  -2.040 -0.275 C2  A1B6D 22 
A1B6D H12 H1  H  0 1 N N N N N N 23.958 13.943 15.802 -3.730 0.612  -3.036 H12 A1B6D 23 
A1B6D H13 H2  H  0 1 N N N N N N 23.516 13.088 14.362 -5.156 1.318  -3.575 H13 A1B6D 24 
A1B6D H7  H3  H  0 1 N N N N N N 28.950 12.354 7.516  1.899  1.720  -0.396 H7  A1B6D 25 
A1B6D H8  H4  H  0 1 N N N N N N 27.179 13.448 8.329  -0.333 1.190  -1.066 H8  A1B6D 26 
A1B6D H9  H5  H  0 1 N N N N N N 25.587 12.616 8.310  -0.856 -0.500 -1.262 H9  A1B6D 27 
A1B6D H   H6  H  0 1 N N N N N N 24.595 15.691 12.097 -4.049 -0.720 -0.714 H   A1B6D 28 
A1B6D H16 H7  H  0 1 N N N N N N 22.857 12.502 11.056 -4.834 -0.216 2.877  H16 A1B6D 29 
A1B6D H17 H8  H  0 1 N N N N N N 22.040 13.815 10.141 -4.016 -1.272 1.701  H17 A1B6D 30 
A1B6D H18 H9  H  0 1 N N N N N N 25.218 15.237 8.734  -1.750 -1.095 2.773  H18 A1B6D 31 
A1B6D H19 H10 H  0 1 N N N N N N 23.427 15.324 8.634  -1.199 0.492  3.360  H19 A1B6D 32 
A1B6D H20 H11 H  0 1 N N N N N N 24.275 15.930 10.097 -2.631 -0.278 4.086  H20 A1B6D 33 
A1B6D H11 H12 H  0 1 N N N N N N 25.051 12.745 12.686 -2.387 1.003  -1.226 H11 A1B6D 34 
A1B6D H10 H13 H  0 1 N N N N N N 26.302 14.024 12.526 -3.243 2.179  -0.199 H10 A1B6D 35 
A1B6D H15 H14 H  0 1 N N N N N N 22.315 13.874 12.816 -5.309 1.419  1.062  H15 A1B6D 36 
A1B6D H14 H15 H  0 1 N N N N N N 22.346 15.363 11.812 -6.018 -0.175 0.708  H14 A1B6D 37 
A1B6D H1  H16 H  0 1 N N N N N N 24.131 13.060 9.108  -3.206 1.570  2.472  H1  A1B6D 38 
A1B6D H2  H17 H  0 1 N N N N N N 24.050 8.062  10.402 1.517  -4.450 0.502  H2  A1B6D 39 
A1B6D H4  H18 H  0 1 N N N N N N 24.819 7.750  8.809  0.276  -5.210 -0.523 H4  A1B6D 40 
A1B6D H3  H19 H  0 1 N N N N N N 25.817 7.757  10.302 1.708  -4.458 -1.268 H3  A1B6D 41 
A1B6D H6  H20 H  0 1 N N N N N N 28.990 8.119  6.989  4.755  -1.433 -0.059 H6  A1B6D 42 
A1B6D H5  H21 H  0 1 N N N N N N 26.877 7.938  8.259  2.949  -3.095 -0.241 H5  A1B6D 43 
# 
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 
A1B6D C   S   SING N N 1  
A1B6D S   C1  SING N N 2  
A1B6D C1  C2  DOUB Y N 3  
A1B6D C2  C3  SING Y N 4  
A1B6D C3  C4  DOUB Y N 5  
A1B6D BR  C4  SING N N 6  
A1B6D C4  C5  SING Y N 7  
A1B6D C5  C6  DOUB Y N 8  
A1B6D C1  C6  SING Y N 9  
A1B6D C6  C7  SING N N 10 
A1B6D C7  C8  SING N N 11 
A1B6D O   C8  DOUB N N 12 
A1B6D C8  N   SING N N 13 
A1B6D N   C9  SING N N 14 
A1B6D C9  C10 SING N N 15 
A1B6D C10 C11 SING N N 16 
A1B6D N1  C11 SING N N 17 
A1B6D C11 O1  DOUB N N 18 
A1B6D C12 C10 SING N N 19 
A1B6D C13 C12 SING N N 20 
A1B6D C14 C13 SING N N 21 
A1B6D N   C14 SING N N 22 
A1B6D C15 C14 SING N N 23 
A1B6D N1  H12 SING N N 24 
A1B6D N1  H13 SING N N 25 
A1B6D C5  H7  SING N N 26 
A1B6D C7  H8  SING N N 27 
A1B6D C7  H9  SING N N 28 
A1B6D C10 H   SING N N 29 
A1B6D C13 H16 SING N N 30 
A1B6D C13 H17 SING N N 31 
A1B6D C15 H18 SING N N 32 
A1B6D C15 H19 SING N N 33 
A1B6D C15 H20 SING N N 34 
A1B6D C9  H11 SING N N 35 
A1B6D C9  H10 SING N N 36 
A1B6D C12 H15 SING N N 37 
A1B6D C12 H14 SING N N 38 
A1B6D C14 H1  SING N N 39 
A1B6D C   H2  SING N N 40 
A1B6D C   H4  SING N N 41 
A1B6D C   H3  SING N N 42 
A1B6D C3  H6  SING N N 43 
A1B6D C2  H5  SING N N 44 
# 
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 
A1B6D SMILES           ACDLabs              14.52   "O=C(Cc1cc(Br)ccc1SC)N1CC(CCC1C)C(N)=O"                                                                                                        
A1B6D InChI            InChI                1.06    "InChI=1S/C16H21BrN2O2S/c1-10-3-4-11(16(18)21)9-19(10)15(20)8-12-7-13(17)5-6-14(12)22-2/h5-7,10-11H,3-4,8-9H2,1-2H3,(H2,18,21)/t10-,11+/m1/s1" 
A1B6D InChIKey         InChI                1.06    FMBXRAUPCZLXGY-MNOVXSKESA-N                                                                                                                    
A1B6D SMILES_CANONICAL CACTVS               3.385   "CSc1ccc(Br)cc1CC(=O)N2C[C@@H](CC[C@H]2C)C(N)=O"                                                                                               
A1B6D SMILES           CACTVS               3.385   "CSc1ccc(Br)cc1CC(=O)N2C[CH](CC[CH]2C)C(N)=O"                                                                                                  
A1B6D SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@H]1CC[C@H](CN1C(=O)Cc2cc(ccc2SC)Br)C(=O)N"                                                                                               
A1B6D SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1CCC(CN1C(=O)Cc2cc(ccc2SC)Br)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 
A1B6D "SYSTEMATIC NAME" ACDLabs              14.52   "(3S,6R)-1-{[5-bromo-2-(methylsulfanyl)phenyl]acetyl}-6-methylpiperidine-3-carboxamide"              
A1B6D "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R},6~{R})-1-[2-(5-bromanyl-2-methylsulfanyl-phenyl)ethanoyl]-6-methyl-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 
A1B6D "Create component" 2025-03-24 RCSB 
A1B6D "Initial release"  2025-04-02 RCSB 
# 
