data_A1B52
# 
_chem_comp.id                                    A1B52 
_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                     A1B52 
_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        7I7V 
_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 
A1B52 N1  N1  N  0 1 N N N N N N 24.035 13.991 14.682 -2.559 -2.505 1.666  N1  A1B52 1  
A1B52 C4  C1  C  0 1 Y N N N N N 29.004 10.293 7.133  3.023  -0.461 0.002  C4  A1B52 2  
A1B52 C5  C2  C  0 1 Y N N N N N 28.355 11.415 7.606  1.696  -0.524 0.389  C5  A1B52 3  
A1B52 C6  C3  C  0 1 Y N N N N N 27.175 11.278 8.340  0.975  0.639  0.577  C6  A1B52 4  
A1B52 C7  C4  C  0 1 N N N N N N 26.402 12.537 8.665  -0.470 0.570  0.999  C7  A1B52 5  
A1B52 C8  C5  C  0 1 N N N N N N 26.315 12.779 10.161 -1.354 0.645  -0.220 C8  A1B52 6  
A1B52 C10 C6  C  0 1 N N R N N N 24.681 14.966 12.553 -4.277 -0.810 1.122  C10 A1B52 7  
A1B52 C13 C7  C  0 1 N N N N N N 23.721 15.385 10.277 -4.539 -0.400 -1.330 C13 A1B52 8  
A1B52 C15 C8  C  0 1 N N N N N N 22.982 13.032 9.697  -2.725 0.845  -2.523 C15 A1B52 9  
A1B52 O1  O1  O  0 1 N N N N N N 24.650 16.148 14.643 -3.739 -2.687 -0.203 O1  A1B52 10 
A1B52 C11 C9  C  0 1 N N N N N N 24.467 15.079 14.054 -3.506 -2.068 0.813  C11 A1B52 11 
A1B52 C9  C10 C  0 1 N N N N N N 25.035 13.547 12.094 -3.306 0.370  1.231  C9  A1B52 12 
A1B52 C12 C11 C  0 1 N N N N N N 23.441 15.413 11.781 -5.282 -0.538 0.001  C12 A1B52 13 
A1B52 C14 C12 C  0 1 N N S N N N 24.155 14.001 9.792  -3.570 0.785  -1.249 C14 A1B52 14 
A1B52 N   N2  N  0 1 N N N N N N 25.239 13.458 10.641 -2.694 0.601  -0.084 N   A1B52 15 
A1B52 O   O2  O  0 1 N N N N N N 27.184 12.340 10.910 -0.859 0.744  -1.322 O   A1B52 16 
A1B52 C1  C13 C  0 1 Y N N N N N 26.705 9.986  8.623  1.583  1.872  0.377  C1  A1B52 17 
A1B52 S   S1  S  0 1 N N N N N N 25.286 9.833  9.672  0.668  3.358  0.622  S   A1B52 18 
A1B52 C   C14 C  0 1 N N N N N N 25.067 8.063  9.852  1.884  4.652  0.250  C   A1B52 19 
A1B52 BR  BR1 BR 0 0 N N N N N N 30.610 10.507 6.142  4.006  -2.056 -0.255 BR  A1B52 20 
A1B52 C3  C15 C  0 1 Y N N N N N 28.528 9.024  7.372  3.630  0.765  -0.203 C3  A1B52 21 
A1B52 C2  C16 C  0 1 Y N N N N N 27.373 8.870  8.121  2.916  1.931  -0.012 C2  A1B52 22 
A1B52 H12 H1  H  0 1 N N N N N N 23.847 14.022 15.664 -2.373 -2.010 2.480  H12 A1B52 23 
A1B52 H13 H2  H  0 1 N N N N N N 23.898 13.141 14.173 -2.066 -3.316 1.469  H13 A1B52 24 
A1B52 H7  H3  H  0 1 N N N N N N 28.759 12.397 7.409  1.223  -1.482 0.544  H7  A1B52 25 
A1B52 H8  H4  H  0 1 N N N N N N 26.906 13.395 8.195  -0.652 -0.369 1.522  H8  A1B52 26 
A1B52 H9  H5  H  0 1 N N N N N N 25.383 12.443 8.260  -0.695 1.405  1.663  H9  A1B52 27 
A1B52 H   H6  H  0 1 N N N N N N 25.513 15.630 12.275 -4.809 -0.932 2.066  H   A1B52 28 
A1B52 H17 H7  H  0 1 N N N N N N 22.805 15.676 9.741  -3.979 -1.314 -1.531 H17 A1B52 29 
A1B52 H16 H8  H  0 1 N N N N N N 24.522 16.105 10.053 -5.258 -0.231 -2.132 H16 A1B52 30 
A1B52 H18 H9  H  0 1 N N N N N N 23.341 12.054 9.345  -3.381 0.904  -3.392 H18 A1B52 31 
A1B52 H20 H10 H  0 1 N N N N N N 22.520 12.918 10.689 -2.083 1.725  -2.492 H20 A1B52 32 
A1B52 H19 H11 H  0 1 N N N N N N 22.238 13.425 8.989  -2.110 -0.052 -2.593 H19 A1B52 33 
A1B52 H11 H12 H  0 1 N N N N N N 24.215 12.870 12.377 -3.850 1.262  1.543  H11 A1B52 34 
A1B52 H10 H13 H  0 1 N N N N N N 25.960 13.234 12.600 -2.531 0.140  1.962  H10 A1B52 35 
A1B52 H15 H14 H  0 1 N N N N N N 22.606 14.734 12.009 -5.989 -1.366 -0.062 H15 A1B52 36 
A1B52 H14 H15 H  0 1 N N N N N N 23.174 16.437 12.083 -5.822 0.385  0.213  H14 A1B52 37 
A1B52 H1  H16 H  0 1 N N N N N N 24.557 14.125 8.776  -4.135 1.712  -1.141 H1  A1B52 38 
A1B52 H3  H17 H  0 1 N N N N N N 24.198 7.864  10.496 2.232  4.539  -0.777 H3  A1B52 39 
A1B52 H4  H18 H  0 1 N N N N N N 24.901 7.612  8.863  1.421  5.631  0.371  H4  A1B52 40 
A1B52 H2  H19 H  0 1 N N N N N N 25.968 7.627  10.308 2.729  4.563  0.932  H2  A1B52 41 
A1B52 H6  H20 H  0 1 N N N N N N 29.047 8.161  6.981  4.666  0.810  -0.505 H6  A1B52 42 
A1B52 H5  H21 H  0 1 N N N N N N 26.988 7.880  8.317  3.391  2.888  -0.168 H5  A1B52 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 
A1B52 C   S   SING N N 1  
A1B52 S   C1  SING N N 2  
A1B52 C1  C2  DOUB Y N 3  
A1B52 C2  C3  SING Y N 4  
A1B52 C3  C4  DOUB Y N 5  
A1B52 BR  C4  SING N N 6  
A1B52 C4  C5  SING Y N 7  
A1B52 C5  C6  DOUB Y N 8  
A1B52 C1  C6  SING Y N 9  
A1B52 C6  C7  SING N N 10 
A1B52 C7  C8  SING N N 11 
A1B52 O   C8  DOUB N N 12 
A1B52 C8  N   SING N N 13 
A1B52 N   C9  SING N N 14 
A1B52 C9  C10 SING N N 15 
A1B52 C10 C11 SING N N 16 
A1B52 N1  C11 SING N N 17 
A1B52 C11 O1  DOUB N N 18 
A1B52 C12 C10 SING N N 19 
A1B52 C13 C12 SING N N 20 
A1B52 C14 C13 SING N N 21 
A1B52 N   C14 SING N N 22 
A1B52 C15 C14 SING N N 23 
A1B52 N1  H12 SING N N 24 
A1B52 N1  H13 SING N N 25 
A1B52 C5  H7  SING N N 26 
A1B52 C7  H8  SING N N 27 
A1B52 C7  H9  SING N N 28 
A1B52 C10 H   SING N N 29 
A1B52 C13 H17 SING N N 30 
A1B52 C13 H16 SING N N 31 
A1B52 C15 H18 SING N N 32 
A1B52 C15 H20 SING N N 33 
A1B52 C15 H19 SING N N 34 
A1B52 C9  H11 SING N N 35 
A1B52 C9  H10 SING N N 36 
A1B52 C12 H15 SING N N 37 
A1B52 C12 H14 SING N N 38 
A1B52 C14 H1  SING N N 39 
A1B52 C   H3  SING N N 40 
A1B52 C   H4  SING N N 41 
A1B52 C   H2  SING N N 42 
A1B52 C3  H6  SING N N 43 
A1B52 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 
A1B52 SMILES           ACDLabs              14.52   "O=C(Cc1cc(Br)ccc1SC)N1CC(CCC1C)C(N)=O"                                                                                                        
A1B52 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-/m0/s1" 
A1B52 InChIKey         InChI                1.06    FMBXRAUPCZLXGY-QWRGUYRKSA-N                                                                                                                    
A1B52 SMILES_CANONICAL CACTVS               3.385   "CSc1ccc(Br)cc1CC(=O)N2C[C@@H](CC[C@@H]2C)C(N)=O"                                                                                              
A1B52 SMILES           CACTVS               3.385   "CSc1ccc(Br)cc1CC(=O)N2C[CH](CC[CH]2C)C(N)=O"                                                                                                  
A1B52 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H]1CC[C@H](CN1C(=O)Cc2cc(ccc2SC)Br)C(=O)N"                                                                                                
A1B52 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 
A1B52 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S,6R)-1-{[5-bromo-2-(methylsulfanyl)phenyl]acetyl}-6-methylpiperidine-3-carboxamide"              
A1B52 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R},6~{S})-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 
A1B52 "Create component" 2025-03-24 RCSB 
A1B52 "Initial release"  2025-04-02 RCSB 
# 
