data_A1BQO
# 
_chem_comp.id                                    A1BQO 
_chem_comp.name                                  "(3S)-1-{[5-bromo-2-(methanesulfonyl)phenyl]acetyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H19 Br N2 O4 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                        403.291 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BQO 
_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        7HZG 
_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 
A1BQO N1  N1  N  0 1 N N N N N N 11.146 13.771 17.958 5.331  1.625  -2.310 N1  A1BQO 1  
A1BQO C4  C1  C  0 1 Y N N N N N 9.392  8.882  24.054 -3.461 0.462  -0.074 C4  A1BQO 2  
A1BQO C5  C2  C  0 1 Y N N N N N 9.861  10.172 24.063 -2.254 0.630  0.582  C5  A1BQO 3  
A1BQO C6  C3  C  0 1 Y N N N N N 9.118  11.185 24.664 -1.281 -0.347 0.499  C6  A1BQO 4  
A1BQO C7  C4  C  0 1 N N N N N N 9.593  12.603 24.462 0.033  -0.164 1.214  C7  A1BQO 5  
A1BQO C8  C5  C  0 1 N N N N N N 9.358  13.012 23.021 1.017  0.510  0.292  C8  A1BQO 6  
A1BQO C10 C6  C  0 1 N N N N N N 12.526 14.476 22.412 3.962  -0.424 1.999  C10 A1BQO 7  
A1BQO C13 C7  C  0 1 N N N N N N 10.894 14.685 18.878 5.563  1.303  -1.022 C13 A1BQO 8  
A1BQO O3  O1  O  0 1 N N N N N N 10.508 15.826 18.608 6.621  1.594  -0.505 O3  A1BQO 9  
A1BQO C12 C8  C  0 1 N N S N N N 11.092 14.241 20.317 4.508  0.580  -0.224 C12 A1BQO 10 
A1BQO C11 C9  C  0 1 N N N N N N 12.321 14.910 20.951 5.020  0.338  1.197  C11 A1BQO 11 
A1BQO C9  C10 C  0 1 N N N N N N 11.251 14.647 23.222 2.685  0.417  2.082  C9  A1BQO 12 
A1BQO C14 C11 C  0 1 N N N N N N 9.879  14.557 21.194 3.237  1.434  -0.167 C14 A1BQO 13 
A1BQO N   N2  N  0 1 N N N N N N 10.114 14.016 22.536 2.267  0.777  0.720  N   A1BQO 14 
A1BQO O2  O2  O  0 1 N N N N N N 8.521  12.443 22.338 0.684  0.812  -0.834 O2  A1BQO 15 
A1BQO C1  C12 C  0 1 Y N N N N N 7.915  10.820 25.285 -1.512 -1.493 -0.240 C1  A1BQO 16 
A1BQO S   S1  S  0 1 N N N N N N 6.779  11.992 25.976 -0.273 -2.742 -0.339 S   A1BQO 17 
A1BQO O   O3  O  0 1 N N N N N N 5.738  11.241 26.618 -0.810 -3.697 -1.243 O   A1BQO 18 
A1BQO O1  O4  O  0 1 N N N N N N 7.522  12.931 26.771 0.918  -2.030 -0.646 O1  A1BQO 19 
A1BQO C   C13 C  0 1 N N N N N N 6.079  12.855 24.618 -0.189 -3.430 1.337  C   A1BQO 20 
A1BQO BR  BR1 BR 0 0 N N N N N N 10.342 7.576  23.063 -4.793 1.799  0.039  BR  A1BQO 21 
A1BQO C3  C14 C  0 1 Y N N N N N 8.225  8.527  24.685 -3.690 -0.682 -0.817 C3  A1BQO 22 
A1BQO C2  C15 C  0 1 Y N N N N N 7.488  9.501  25.328 -2.717 -1.661 -0.895 C2  A1BQO 23 
A1BQO H16 H1  H  0 1 N N N N N N 11.026 13.990 16.990 6.010  2.090  -2.824 H16 A1BQO 24 
A1BQO H15 H2  H  0 1 N N N N N N 11.457 12.860 18.230 4.486  1.388  -2.725 H15 A1BQO 25 
A1BQO H6  H3  H  0 1 N N N N N N 10.810 10.402 23.602 -2.073 1.525  1.158  H6  A1BQO 26 
A1BQO H7  H4  H  0 1 N N N N N N 9.035  13.276 25.130 -0.118 0.454  2.099  H7  A1BQO 27 
A1BQO H8  H5  H  0 1 N N N N N N 10.667 12.666 24.691 0.423  -1.137 1.512  H8  A1BQO 28 
A1BQO H11 H6  H  0 1 N N N N N N 13.321 15.090 22.860 3.743  -1.371 1.504  H11 A1BQO 29 
A1BQO H12 H7  H  0 1 N N N N N N 12.825 13.418 22.433 4.337  -0.618 3.004  H12 A1BQO 30 
A1BQO H   H8  H  0 1 N N N N N N 11.250 13.152 20.326 4.284  -0.375 -0.698 H   A1BQO 31 
A1BQO H13 H9  H  0 1 N N N N N N 12.186 16.001 20.921 5.221  1.295  1.679  H13 A1BQO 32 
A1BQO H14 H10 H  0 1 N N N N N N 13.214 14.635 20.370 5.938  -0.248 1.158  H14 A1BQO 33 
A1BQO H10 H11 H  0 1 N N N N N N 11.045 15.720 23.351 1.897  -0.160 2.565  H10 A1BQO 34 
A1BQO H9  H12 H  0 1 N N N N N N 11.384 14.178 24.208 2.880  1.322  2.657  H9  A1BQO 35 
A1BQO H17 H13 H  0 1 N N N N N N 9.739  15.646 21.254 3.478  2.422  0.223  H17 A1BQO 36 
A1BQO H18 H14 H  0 1 N N N N N N 8.979  14.095 20.761 2.815  1.528  -1.167 H18 A1BQO 37 
A1BQO H3  H15 H  0 1 N N N N N N 6.862  13.438 24.111 -1.124 -3.940 1.568  H3  A1BQO 38 
A1BQO H1  H16 H  0 1 N N N N N N 5.643  12.134 23.911 0.637  -4.139 1.398  H1  A1BQO 39 
A1BQO H2  H17 H  0 1 N N N N N N 5.293  13.534 24.981 -0.029 -2.623 2.053  H2  A1BQO 40 
A1BQO H5  H18 H  0 1 N N N N N N 7.889  7.501  24.678 -4.631 -0.814 -1.329 H5  A1BQO 41 
A1BQO H4  H19 H  0 1 N N N N N N 6.586  9.238  25.860 -2.897 -2.556 -1.472 H4  A1BQO 42 
# 
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 
A1BQO C   S   SING N N 1  
A1BQO O   S   DOUB N N 2  
A1BQO O1  S   DOUB N N 3  
A1BQO S   C1  SING N N 4  
A1BQO C1  C2  DOUB Y N 5  
A1BQO C2  C3  SING Y N 6  
A1BQO C3  C4  DOUB Y N 7  
A1BQO BR  C4  SING N N 8  
A1BQO C4  C5  SING Y N 9  
A1BQO C5  C6  DOUB Y N 10 
A1BQO C1  C6  SING Y N 11 
A1BQO C6  C7  SING N N 12 
A1BQO C7  C8  SING N N 13 
A1BQO O2  C8  DOUB N N 14 
A1BQO C8  N   SING N N 15 
A1BQO N   C9  SING N N 16 
A1BQO C9  C10 SING N N 17 
A1BQO C10 C11 SING N N 18 
A1BQO C11 C12 SING N N 19 
A1BQO C12 C13 SING N N 20 
A1BQO N1  C13 SING N N 21 
A1BQO C13 O3  DOUB N N 22 
A1BQO C14 C12 SING N N 23 
A1BQO N   C14 SING N N 24 
A1BQO N1  H16 SING N N 25 
A1BQO N1  H15 SING N N 26 
A1BQO C5  H6  SING N N 27 
A1BQO C7  H7  SING N N 28 
A1BQO C7  H8  SING N N 29 
A1BQO C10 H11 SING N N 30 
A1BQO C10 H12 SING N N 31 
A1BQO C12 H   SING N N 32 
A1BQO C11 H13 SING N N 33 
A1BQO C11 H14 SING N N 34 
A1BQO C9  H10 SING N N 35 
A1BQO C9  H9  SING N N 36 
A1BQO C14 H17 SING N N 37 
A1BQO C14 H18 SING N N 38 
A1BQO C   H3  SING N N 39 
A1BQO C   H1  SING N N 40 
A1BQO C   H2  SING N N 41 
A1BQO C3  H5  SING N N 42 
A1BQO C2  H4  SING N N 43 
# 
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 
A1BQO SMILES           ACDLabs              14.52   "O=C(Cc1cc(Br)ccc1S(C)(=O)=O)N1CCCC(C1)C(N)=O"                                                                                               
A1BQO InChI            InChI                1.06    "InChI=1S/C15H19BrN2O4S/c1-23(21,22)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" 
A1BQO InChIKey         InChI                1.06    YUPOYLBRRMVTGP-JTQLQIEISA-N                                                                                                                  
A1BQO SMILES_CANONICAL CACTVS               3.385   "C[S](=O)(=O)c1ccc(Br)cc1CC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                        
A1BQO SMILES           CACTVS               3.385   "C[S](=O)(=O)c1ccc(Br)cc1CC(=O)N2CCC[CH](C2)C(N)=O"                                                                                          
A1BQO SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CS(=O)(=O)c1ccc(cc1CC(=O)N2CCC[C@@H](C2)C(=O)N)Br"                                                                                          
A1BQO SMILES           "OpenEye OEToolkits" 3.1.0.0 "CS(=O)(=O)c1ccc(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 
A1BQO "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[5-bromo-2-(methanesulfonyl)phenyl]acetyl}piperidine-3-carboxamide"         
A1BQO "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(5-bromanyl-2-methylsulfonyl-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 
A1BQO "Create component" 2025-01-13 RCSB 
A1BQO "Initial release"  2025-02-26 RCSB 
# 
