data_A1BQE
# 
_chem_comp.id                                    A1BQE 
_chem_comp.name                                  "(3S)-1-{[5-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                     2025-01-13 
_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                     A1BQE 
_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        7HYX 
_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 
A1BQE N1  N1  N  0 1 N N N N N N 11.405 13.613 17.882 5.414  0.870  -2.464 N1  A1BQE 1  
A1BQE C4  C1  C  0 1 Y N N N N N 7.168  10.290 26.287 -3.442 0.240  -0.064 C4  A1BQE 2  
A1BQE C5  C2  C  0 1 Y N N N N N 7.901  11.338 25.792 -2.239 0.523  0.559  C5  A1BQE 3  
A1BQE C6  C3  C  0 1 Y N N N N N 8.873  11.108 24.832 -1.245 -0.434 0.610  C6  A1BQE 4  
A1BQE C7  C4  C  0 1 N N N N N N 9.658  12.314 24.369 0.065  -0.125 1.288  C7  A1BQE 5  
A1BQE C8  C5  C  0 1 N N N N N N 9.312  12.739 22.954 1.065  0.341  0.262  C8  A1BQE 6  
A1BQE C10 C6  C  0 1 N N N N N N 12.444 14.368 22.358 3.984  -0.264 2.152  C10 A1BQE 7  
A1BQE C13 C7  C  0 1 N N N N N N 10.965 14.479 18.783 5.631  0.809  -1.136 C13 A1BQE 8  
A1BQE O1  O1  O  0 1 N N N N N N 10.503 15.580 18.482 6.688  1.187  -0.676 O1  A1BQE 9  
A1BQE C12 C8  C  0 1 N N S N N N 11.118 14.061 20.234 4.561  0.271  -0.221 C12 A1BQE 10 
A1BQE C11 C9  C  0 1 N N N N N N 12.212 14.873 20.935 5.057  0.312  1.226  C11 A1BQE 11 
A1BQE C9  C10 C  0 1 N N N N N N 11.157 14.408 23.149 2.716  0.591  2.051  C9  A1BQE 12 
A1BQE C14 C11 C  0 1 N N N N N N 9.839  14.197 21.062 3.300  1.132  -0.349 C14 A1BQE 13 
A1BQE N   N2  N  0 1 N N N N N N 10.071 13.724 22.431 2.314  0.676  0.641  N   A1BQE 14 
A1BQE O   O2  O  0 1 N N N N N N 8.426  12.191 22.310 0.745  0.416  -0.906 O   A1BQE 15 
A1BQE C1  C12 C  0 1 Y N N N N N 9.091  9.797  24.386 -1.454 -1.682 0.035  C1  A1BQE 16 
A1BQE S   S1  S  0 1 N N N N N N 10.347 9.553  23.171 -0.190 -2.908 0.104  S   A1BQE 17 
A1BQE C   C13 C  0 1 N N N N N N 10.412 7.775  22.972 -0.941 -4.317 -0.758 C   A1BQE 18 
A1BQE BR  BR1 BR 0 0 N N N N N N 5.841  10.651 27.590 -4.801 1.554  -0.132 BR  A1BQE 19 
A1BQE C3  C14 C  0 1 Y N N N N N 7.368  8.996  25.862 -3.651 -0.999 -0.641 C3  A1BQE 20 
A1BQE C2  C15 C  0 1 Y N N N N N 8.334  8.746  24.904 -2.663 -1.963 -0.589 C2  A1BQE 21 
A1BQE H16 H1  H  0 1 N N N N N N 11.370 13.842 16.909 6.103  1.216  -3.053 H16 A1BQE 22 
A1BQE H15 H2  H  0 1 N N N N N N 11.772 12.730 18.175 4.570  0.564  -2.833 H15 A1BQE 23 
A1BQE H6  H3  H  0 1 N N N N N N 7.721  12.341 26.150 -2.077 1.493  1.005  H6  A1BQE 24 
A1BQE H7  H4  H  0 1 N N N N N N 9.446  13.152 25.049 -0.086 0.658  2.031  H7  A1BQE 25 
A1BQE H8  H5  H  0 1 N N N N N N 10.730 12.071 24.410 0.440  -1.023 1.779  H8  A1BQE 26 
A1BQE H11 H6  H  0 1 N N N N N N 13.192 15.006 22.851 3.757  -1.287 1.853  H11 A1BQE 27 
A1BQE H12 H7  H  0 1 N N N N N N 12.813 13.333 22.319 4.347  -0.257 3.179  H12 A1BQE 28 
A1BQE H   H8  H  0 1 N N N N N N 11.420 13.003 20.252 4.329  -0.757 -0.498 H   A1BQE 29 
A1BQE H13 H9  H  0 1 N N N N N N 11.907 15.929 20.974 5.266  1.344  1.509  H13 A1BQE 30 
A1BQE H14 H10 H  0 1 N N N N N N 13.148 14.783 20.364 5.968  -0.279 1.314  H14 A1BQE 31 
A1BQE H10 H11 H  0 1 N N N N N N 10.871 15.457 23.317 1.917  0.129  2.632  H10 A1BQE 32 
A1BQE H9  H12 H  0 1 N N N N N N 11.315 13.911 24.118 2.918  1.590  2.437  H9  A1BQE 33 
A1BQE H17 H13 H  0 1 N N N N N N 9.534  15.254 21.089 3.549  2.176  -0.161 H17 A1BQE 34 
A1BQE H18 H14 H  0 1 N N N N N N 9.041  13.597 20.600 2.887  1.030  -1.352 H18 A1BQE 35 
A1BQE H2  H15 H  0 1 N N N N N N 11.176 7.517  22.224 -1.848 -4.620 -0.235 H2  A1BQE 36 
A1BQE H1  H16 H  0 1 N N N N N N 10.668 7.308  23.934 -1.189 -4.027 -1.779 H1  A1BQE 37 
A1BQE H3  H17 H  0 1 N N N N N N 9.431  7.408  22.636 -0.237 -5.148 -0.777 H3  A1BQE 38 
A1BQE H5  H18 H  0 1 N N N N N N 6.779  8.188  26.271 -4.592 -1.217 -1.126 H5  A1BQE 39 
A1BQE H4  H19 H  0 1 N N N N N N 8.502  7.737  24.557 -2.828 -2.932 -1.036 H4  A1BQE 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 
A1BQE C   S   SING N N 1  
A1BQE S   C1  SING N N 2  
A1BQE C1  C2  DOUB Y N 3  
A1BQE C2  C3  SING Y N 4  
A1BQE C3  C4  DOUB Y N 5  
A1BQE BR  C4  SING N N 6  
A1BQE C4  C5  SING Y N 7  
A1BQE C5  C6  DOUB Y N 8  
A1BQE C1  C6  SING Y N 9  
A1BQE C6  C7  SING N N 10 
A1BQE C7  C8  SING N N 11 
A1BQE O   C8  DOUB N N 12 
A1BQE C8  N   SING N N 13 
A1BQE N   C9  SING N N 14 
A1BQE C9  C10 SING N N 15 
A1BQE C10 C11 SING N N 16 
A1BQE C11 C12 SING N N 17 
A1BQE C12 C13 SING N N 18 
A1BQE N1  C13 SING N N 19 
A1BQE C13 O1  DOUB N N 20 
A1BQE C14 C12 SING N N 21 
A1BQE N   C14 SING N N 22 
A1BQE N1  H16 SING N N 23 
A1BQE N1  H15 SING N N 24 
A1BQE C5  H6  SING N N 25 
A1BQE C7  H7  SING N N 26 
A1BQE C7  H8  SING N N 27 
A1BQE C10 H11 SING N N 28 
A1BQE C10 H12 SING N N 29 
A1BQE C12 H   SING N N 30 
A1BQE C11 H13 SING N N 31 
A1BQE C11 H14 SING N N 32 
A1BQE C9  H10 SING N N 33 
A1BQE C9  H9  SING N N 34 
A1BQE C14 H17 SING N N 35 
A1BQE C14 H18 SING N N 36 
A1BQE C   H2  SING N N 37 
A1BQE C   H1  SING N N 38 
A1BQE C   H3  SING N N 39 
A1BQE C3  H5  SING N N 40 
A1BQE 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 
A1BQE SMILES           ACDLabs              14.52   "O=C(Cc1cc(Br)ccc1SC)N1CCCC(C1)C(N)=O"                                                                                                 
A1BQE InChI            InChI                1.06    "InChI=1S/C15H19BrN2O2S/c1-21-13-5-4-12(16)7-11(13)8-14(19)18-6-2-3-10(9-18)15(17)20/h4-5,7,10H,2-3,6,8-9H2,1H3,(H2,17,20)/t10-/m0/s1" 
A1BQE InChIKey         InChI                1.06    CJGWUQPZRLLSPL-JTQLQIEISA-N                                                                                                            
A1BQE SMILES_CANONICAL CACTVS               3.385   "CSc1ccc(Br)cc1CC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                            
A1BQE SMILES           CACTVS               3.385   "CSc1ccc(Br)cc1CC(=O)N2CCC[CH](C2)C(N)=O"                                                                                              
A1BQE SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccc(cc1CC(=O)N2CCC[C@@H](C2)C(=O)N)Br"                                                                                            
A1BQE SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccc(cc1CC(=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 
A1BQE "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[5-bromo-2-(methylsulfanyl)phenyl]acetyl}piperidine-3-carboxamide"          
A1BQE "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(5-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 
A1BQE "Create component" 2025-01-13 RCSB 
A1BQE "Initial release"  2025-02-26 RCSB 
# 
