data_A1B50
# 
_chem_comp.id                                    A1B50 
_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                     A1B50 
_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        7I7X 
_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 
A1B50 N1  N1  N  0 1 N N N N N N 23.855 13.878 15.140 -4.376 1.724  -2.645 N1  A1B50 1  
A1B50 C4  C1  C  0 1 Y N N N N N 28.659 10.347 7.087  3.356  0.489  -0.085 C4  A1B50 2  
A1B50 C5  C2  C  0 1 Y N N N N N 27.928 11.413 7.572  1.996  0.660  -0.273 C5  A1B50 3  
A1B50 C6  C3  C  0 1 Y N N N N N 26.838 11.187 8.406  1.183  -0.436 -0.481 C6  A1B50 4  
A1B50 C7  C4  C  0 1 N N N N N N 25.952 12.366 8.741  -0.299 -0.248 -0.686 C7  A1B50 5  
A1B50 C8  C5  C  0 1 N N N N N N 26.110 12.821 10.182 -1.013 -0.421 0.630  C8  A1B50 6  
A1B50 C10 C6  C  0 1 N N S N N N 24.041 14.200 12.755 -4.004 1.238  -0.248 C10 A1B50 7  
A1B50 C13 C7  C  0 1 N N N N N N 22.901 14.454 10.514 -3.937 0.775  2.208  C13 A1B50 8  
A1B50 C15 C8  C  0 1 N N N N N N 24.705 15.838 9.400  -3.949 -1.709 1.901  C15 A1B50 9  
A1B50 O1  O1  O  0 1 N N N N N N 24.597 15.864 14.396 -6.111 1.467  -1.286 O1  A1B50 10 
A1B50 C11 C9  C  0 1 N N N N N N 24.167 14.730 14.174 -4.906 1.484  -1.429 C11 A1B50 11 
A1B50 C9  C10 C  0 1 N N N N N N 25.387 14.264 12.030 -3.132 0.007  -0.519 C9  A1B50 12 
A1B50 C12 C11 C  0 1 N N N N N N 22.990 14.981 11.950 -4.853 0.993  1.002  C12 A1B50 13 
A1B50 C14 C12 C  0 1 N N R N N N 24.257 14.448 9.807  -3.065 -0.462 1.965  C14 A1B50 14 
A1B50 N   N2  N  0 1 N N N N N N 25.275 13.784 10.649 -2.354 -0.296 0.690  N   A1B50 15 
A1B50 O   O2  O  0 1 N N N N N N 26.997 12.355 10.888 -0.382 -0.671 1.634  O   A1B50 16 
A1B50 C1  C13 C  0 1 Y N N N N N 26.532 9.865  8.764  1.732  -1.712 -0.503 C1  A1B50 17 
A1B50 S   S1  S  0 1 N N N N N N 25.167 9.643  9.861  0.698  -3.113 -0.776 S   A1B50 18 
A1B50 C   C14 C  0 1 N N N N N N 24.996 7.853  9.962  1.867  -4.499 -0.721 C   A1B50 19 
A1B50 BR  BR1 BR 0 0 N N N N N N 30.123 10.697 5.926  4.466  1.993  0.202  BR  A1B50 20 
A1B50 C3  C15 C  0 1 Y N N N N N 28.349 9.045  7.411  3.905  -0.781 -0.101 C3  A1B50 21 
A1B50 C2  C16 C  0 1 Y N N N N N 27.278 8.802  8.254  3.098  -1.881 -0.315 C2  A1B50 22 
A1B50 H12 H1  H  0 1 N N N N N N 23.965 14.145 16.097 -3.413 1.737  -2.759 H12 A1B50 23 
A1B50 H13 H2  H  0 1 N N N N N N 23.509 12.968 14.912 -4.957 1.879  -3.406 H13 A1B50 24 
A1B50 H7  H3  H  0 1 N N N N N N 28.203 12.423 7.304  1.569  1.653  -0.255 H7  A1B50 25 
A1B50 H8  H4  H  0 1 N N N N N N 26.212 13.203 8.076  -0.488 0.753  -1.074 H8  A1B50 26 
A1B50 H9  H5  H  0 1 N N N N N N 24.903 12.078 8.575  -0.664 -0.989 -1.398 H9  A1B50 27 
A1B50 H   H6  H  0 1 N N N N N N 23.725 13.148 12.804 -3.366 2.107  -0.090 H   A1B50 28 
A1B50 H17 H7  H  0 1 N N N N N N 22.512 13.425 10.539 -3.299 1.648  2.343  H17 A1B50 29 
A1B50 H16 H8  H  0 1 N N N N N N 22.210 15.094 9.946  -4.542 0.624  3.102  H16 A1B50 30 
A1B50 H18 H9  H  0 1 N N N N N N 25.682 15.777 8.898  -4.666 -1.605 1.086  H18 A1B50 31 
A1B50 H19 H10 H  0 1 N N N N N N 23.966 16.275 8.712  -3.327 -2.587 1.728  H19 A1B50 32 
A1B50 H20 H11 H  0 1 N N N N N N 24.792 16.472 10.295 -4.485 -1.823 2.843  H20 A1B50 33 
A1B50 H11 H12 H  0 1 N N N N N N 26.114 13.638 12.569 -3.768 -0.843 -0.767 H11 A1B50 34 
A1B50 H10 H13 H  0 1 N N N N N N 25.738 15.306 12.019 -2.457 0.213  -1.349 H10 A1B50 35 
A1B50 H15 H14 H  0 1 N N N N N N 22.009 14.871 12.436 -5.491 1.857  1.182  H15 A1B50 36 
A1B50 H14 H15 H  0 1 N N N N N N 23.271 16.044 11.927 -5.473 0.109  0.852  H14 A1B50 37 
A1B50 H1  H16 H  0 1 N N N N N N 24.142 13.857 8.887  -2.344 -0.567 2.776  H1  A1B50 38 
A1B50 H3  H17 H  0 1 N N N N N N 24.160 7.601  10.631 2.357  -4.523 0.252  H3  A1B50 39 
A1B50 H4  H18 H  0 1 N N N N N N 24.798 7.447  8.959  1.330  -5.434 -0.881 H4  A1B50 40 
A1B50 H2  H19 H  0 1 N N N N N N 25.926 7.418  10.357 2.617  -4.373 -1.502 H2  A1B50 41 
A1B50 H6  H20 H  0 1 N N N N N N 28.932 8.227  7.014  4.967  -0.911 0.045  H6  A1B50 42 
A1B50 H5  H21 H  0 1 N N N N N N 27.019 7.787  8.517  3.528  -2.872 -0.332 H5  A1B50 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 
A1B50 C   S   SING N N 1  
A1B50 S   C1  SING N N 2  
A1B50 C1  C2  DOUB Y N 3  
A1B50 C2  C3  SING Y N 4  
A1B50 C3  C4  DOUB Y N 5  
A1B50 BR  C4  SING N N 6  
A1B50 C4  C5  SING Y N 7  
A1B50 C5  C6  DOUB Y N 8  
A1B50 C1  C6  SING Y N 9  
A1B50 C6  C7  SING N N 10 
A1B50 C7  C8  SING N N 11 
A1B50 O   C8  DOUB N N 12 
A1B50 C8  N   SING N N 13 
A1B50 N   C9  SING N N 14 
A1B50 C9  C10 SING N N 15 
A1B50 C10 C11 SING N N 16 
A1B50 N1  C11 SING N N 17 
A1B50 C11 O1  DOUB N N 18 
A1B50 C12 C10 SING N N 19 
A1B50 C13 C12 SING N N 20 
A1B50 C14 C13 SING N N 21 
A1B50 N   C14 SING N N 22 
A1B50 C15 C14 SING N N 23 
A1B50 N1  H12 SING N N 24 
A1B50 N1  H13 SING N N 25 
A1B50 C5  H7  SING N N 26 
A1B50 C7  H8  SING N N 27 
A1B50 C7  H9  SING N N 28 
A1B50 C10 H   SING N N 29 
A1B50 C13 H17 SING N N 30 
A1B50 C13 H16 SING N N 31 
A1B50 C15 H18 SING N N 32 
A1B50 C15 H19 SING N N 33 
A1B50 C15 H20 SING N N 34 
A1B50 C9  H11 SING N N 35 
A1B50 C9  H10 SING N N 36 
A1B50 C12 H15 SING N N 37 
A1B50 C12 H14 SING N N 38 
A1B50 C14 H1  SING N N 39 
A1B50 C   H3  SING N N 40 
A1B50 C   H4  SING N N 41 
A1B50 C   H2  SING N N 42 
A1B50 C3  H6  SING N N 43 
A1B50 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 
A1B50 SMILES           ACDLabs              14.52   "O=C(Cc1cc(Br)ccc1SC)N1CC(CCC1C)C(N)=O"                                                                                                        
A1B50 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" 
A1B50 InChIKey         InChI                1.06    FMBXRAUPCZLXGY-MNOVXSKESA-N                                                                                                                    
A1B50 SMILES_CANONICAL CACTVS               3.385   "CSc1ccc(Br)cc1CC(=O)N2C[C@H](CC[C@H]2C)C(N)=O"                                                                                                
A1B50 SMILES           CACTVS               3.385   "CSc1ccc(Br)cc1CC(=O)N2C[CH](CC[CH]2C)C(N)=O"                                                                                                  
A1B50 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@H]1CC[C@@H](CN1C(=O)Cc2cc(ccc2SC)Br)C(=O)N"                                                                                              
A1B50 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 
A1B50 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S,6R)-1-{[5-bromo-2-(methylsulfanyl)phenyl]acetyl}-6-methylpiperidine-3-carboxamide"              
A1B50 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S},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 
A1B50 "Create component" 2025-03-24 RCSB 
A1B50 "Initial release"  2025-04-02 RCSB 
# 
