data_A1BPB
# 
_chem_comp.id                                    A1BPB 
_chem_comp.name                                  "(3S)-1-{[3-bromo-2-(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                     2025-01-10 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                     A1BPB 
_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        7HXH 
_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 
A1BPB N1  N1  N  0 1 N N N N N N 11.162 13.734 17.891 5.066  -1.890 -1.898 N1  A1BPB 1  
A1BPB C4  C1  C  0 1 Y N N N N N 9.035  8.527  24.182 -2.992 2.504  -1.316 C4  A1BPB 2  
A1BPB C5  C2  C  0 1 Y N N N N N 9.767  9.654  23.868 -1.727 2.627  -0.770 C5  A1BPB 3  
A1BPB C6  C3  C  0 1 Y N N N N N 9.424  10.901 24.389 -1.216 1.621  0.026  C6  A1BPB 4  
A1BPB C7  C4  C  0 1 N N N N N N 10.256 12.108 24.036 0.162  1.756  0.620  C7  A1BPB 5  
A1BPB C8  C5  C  0 1 N N N N N N 9.624  12.835 22.868 1.164  1.068  -0.271 C8  A1BPB 6  
A1BPB C10 C6  C  0 1 N N N N N N 12.630 14.434 22.306 3.738  0.709  2.118  C10 A1BPB 7  
A1BPB C13 C7  C  0 1 N N N N N N 10.907 14.637 18.823 5.363  -1.197 -0.781 C13 A1BPB 8  
A1BPB O1  O1  O  0 1 N N N N N N 10.496 15.774 18.572 6.520  -1.053 -0.446 O1  A1BPB 9  
A1BPB C12 C8  C  0 1 N N S N N N 11.149 14.190 20.252 4.258  -0.600 0.052  C12 A1BPB 10 
A1BPB C11 C9  C  0 1 N N N N N N 12.392 14.867 20.856 4.861  0.131  1.253  C11 A1BPB 11 
A1BPB C9  C10 C  0 1 N N N N N N 11.373 14.612 23.140 2.932  1.717  1.293  C9  A1BPB 12 
A1BPB C14 C11 C  0 1 N N N N N N 9.958  14.521 21.146 3.458  0.393  -0.796 C14 A1BPB 13 
A1BPB N   N2  N  0 1 N N N N N N 10.239 13.963 22.467 2.469  1.060  0.063  N   A1BPB 14 
A1BPB O   O2  O  0 1 N N N N N N 8.639  12.389 22.299 0.795  0.522  -1.289 O   A1BPB 15 
A1BPB C1  C12 C  0 1 Y N N N N N 8.290  11.000 25.209 -1.974 0.483  0.277  C1  A1BPB 16 
A1BPB S   S1  S  0 1 N N N N N N 7.735  12.645 25.805 -1.323 -0.806 1.286  S   A1BPB 17 
A1BPB C   C13 C  0 1 N N N N N N 6.321  12.996 24.757 -0.479 -1.876 0.088  C   A1BPB 18 
A1BPB C3  C14 C  0 1 Y N N N N N 7.947  8.621  25.027 -3.752 1.377  -1.063 C3  A1BPB 19 
A1BPB C2  C15 C  0 1 Y N N N N N 7.575  9.858  25.523 -3.245 0.363  -0.273 C2  A1BPB 20 
A1BPB BR  BR1 BR 0 0 N N N N N N 6.021  9.911  26.598 -4.281 -1.182 0.065  BR  A1BPB 21 
A1BPB H16 H1  H  0 1 N N N N N N 11.023 13.958 16.926 5.778  -2.274 -2.434 H16 A1BPB 22 
A1BPB H15 H2  H  0 1 N N N N N N 11.494 12.827 18.151 4.141  -2.009 -2.163 H15 A1BPB 23 
A1BPB H5  H3  H  0 1 N N N N N N 9.314  7.570  23.766 -3.389 3.293  -1.937 H5  A1BPB 24 
A1BPB H6  H4  H  0 1 N N N N N N 10.618 9.569  23.209 -1.139 3.511  -0.966 H6  A1BPB 25 
A1BPB H7  H5  H  0 1 N N N N N N 10.308 12.783 24.903 0.418  2.812  0.708  H7  A1BPB 26 
A1BPB H8  H6  H  0 1 N N N N N N 11.271 11.785 23.761 0.178  1.295  1.608  H8  A1BPB 27 
A1BPB H11 H7  H  0 1 N N N N N N 13.437 15.045 22.736 3.082  -0.097 2.449  H11 A1BPB 28 
A1BPB H12 H8  H  0 1 N N N N N N 12.925 13.374 22.321 4.167  1.208  2.986  H12 A1BPB 29 
A1BPB H   H9  H  0 1 N N N N N N 11.305 13.101 20.261 3.598  -1.394 0.403  H   A1BPB 30 
A1BPB H13 H10 H  0 1 N N N N N N 12.251 15.958 20.829 5.502  0.939  0.902  H13 A1BPB 31 
A1BPB H14 H11 H  0 1 N N N N N N 13.272 14.596 20.255 5.451  -0.569 1.845  H14 A1BPB 32 
A1BPB H10 H12 H  0 1 N N N N N N 11.162 15.685 23.260 2.072  2.057  1.870  H10 A1BPB 33 
A1BPB H9  H13 H  0 1 N N N N N N 11.522 14.155 24.129 3.562  2.569  1.039  H9  A1BPB 34 
A1BPB H17 H14 H  0 1 N N N N N N 9.832  15.611 21.217 4.132  1.136  -1.222 H17 A1BPB 35 
A1BPB H18 H15 H  0 1 N N N N N N 9.042  14.072 20.735 2.947  -0.140 -1.599 H18 A1BPB 36 
A1BPB H3  H16 H  0 1 N N N N N N 5.898  13.975 25.027 -1.200 -2.240 -0.644 H3  A1BPB 37 
A1BPB H2  H17 H  0 1 N N N N N N 6.640  13.013 23.704 0.300  -1.308 -0.420 H2  A1BPB 38 
A1BPB H1  H18 H  0 1 N N N N N N 5.558  12.216 24.897 -0.031 -2.722 0.609  H1  A1BPB 39 
A1BPB H4  H19 H  0 1 N N N N N N 7.391  7.736  25.299 -4.739 1.284  -1.492 H4  A1BPB 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 
A1BPB C   S   SING N N 1  
A1BPB S   C1  SING N N 2  
A1BPB C1  C2  DOUB Y N 3  
A1BPB BR  C2  SING N N 4  
A1BPB C2  C3  SING Y N 5  
A1BPB C3  C4  DOUB Y N 6  
A1BPB C4  C5  SING Y N 7  
A1BPB C5  C6  DOUB Y N 8  
A1BPB C1  C6  SING Y N 9  
A1BPB C6  C7  SING N N 10 
A1BPB C7  C8  SING N N 11 
A1BPB O   C8  DOUB N N 12 
A1BPB C8  N   SING N N 13 
A1BPB N   C9  SING N N 14 
A1BPB C9  C10 SING N N 15 
A1BPB C10 C11 SING N N 16 
A1BPB C11 C12 SING N N 17 
A1BPB C12 C13 SING N N 18 
A1BPB N1  C13 SING N N 19 
A1BPB C13 O1  DOUB N N 20 
A1BPB C14 C12 SING N N 21 
A1BPB N   C14 SING N N 22 
A1BPB N1  H16 SING N N 23 
A1BPB N1  H15 SING N N 24 
A1BPB C4  H5  SING N N 25 
A1BPB C5  H6  SING N N 26 
A1BPB C7  H7  SING N N 27 
A1BPB C7  H8  SING N N 28 
A1BPB C10 H11 SING N N 29 
A1BPB C10 H12 SING N N 30 
A1BPB C12 H   SING N N 31 
A1BPB C11 H13 SING N N 32 
A1BPB C11 H14 SING N N 33 
A1BPB C9  H10 SING N N 34 
A1BPB C9  H9  SING N N 35 
A1BPB C14 H17 SING N N 36 
A1BPB C14 H18 SING N N 37 
A1BPB C   H3  SING N N 38 
A1BPB C   H2  SING N N 39 
A1BPB C   H1  SING N N 40 
A1BPB C3  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 
A1BPB SMILES           ACDLabs              14.52   "O=C(Cc1cccc(Br)c1SC)N1CCCC(C1)C(N)=O"                                                                                               
A1BPB InChI            InChI                1.06    "InChI=1S/C15H19BrN2O2S/c1-21-14-10(4-2-6-12(14)16)8-13(19)18-7-3-5-11(9-18)15(17)20/h2,4,6,11H,3,5,7-9H2,1H3,(H2,17,20)/t11-/m0/s1" 
A1BPB InChIKey         InChI                1.06    IQRUJMCPLXCOCF-NSHDSACASA-N                                                                                                          
A1BPB SMILES_CANONICAL CACTVS               3.385   "CSc1c(Br)cccc1CC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                          
A1BPB SMILES           CACTVS               3.385   "CSc1c(Br)cccc1CC(=O)N2CCC[CH](C2)C(N)=O"                                                                                            
A1BPB SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1c(cccc1Br)CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                          
A1BPB SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1c(cccc1Br)CC(=O)N2CCCC(C2)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 
A1BPB "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[3-bromo-2-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxamide"          
A1BPB "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(3-bromanyl-2-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 
A1BPB "Create component" 2025-01-10 RCSB 
A1BPB "Initial release"  2025-02-26 RCSB 
# 
