data_A1BSZ
# 
_chem_comp.id                                    A1BSZ 
_chem_comp.name                                  "(3S)-1-[(5-bromo-2-methoxypyridin-3-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 Br N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-15 
_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                        356.215 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BSZ 
_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        7HYM 
_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 
A1BSZ N1  N1  N  0 1 N N N N N N 10.497 13.484 22.469 2.328  0.504  0.667  N1  A1BSZ 1  
A1BSZ C4  C1  C  0 1 Y N N N N N 8.360  10.987 25.719 -2.234 0.372  0.586  C4  A1BSZ 2  
A1BSZ C5  C2  C  0 1 Y N N N N N 9.316  10.763 24.736 -1.235 -0.587 0.592  C5  A1BSZ 3  
A1BSZ C6  C3  C  0 1 N N N N N N 10.193 11.907 24.294 0.078  -0.318 1.281  C6  A1BSZ 4  
A1BSZ C7  C4  C  0 1 N N N N N N 9.778  12.444 22.937 1.077  0.195  0.276  C7  A1BSZ 5  
A1BSZ C8  C5  C  0 1 N N N N N N 11.574 14.157 23.217 2.734  0.347  2.071  C8  A1BSZ 6  
A1BSZ C10 C6  C  0 1 N N N N N N 12.725 14.600 21.032 5.070  0.090  1.225  C10 A1BSZ 7  
A1BSZ C13 C7  C  0 1 N N N N N N 10.274 14.024 21.123 3.315  1.000  -0.302 C13 A1BSZ 8  
A1BSZ O2  O1  O  0 1 N N N N N N 10.909 15.543 18.669 6.702  1.043  -0.637 O2  A1BSZ 9  
A1BSZ C12 C8  C  0 1 N N N N N N 11.382 14.423 18.885 5.641  0.696  -1.112 C12 A1BSZ 10 
A1BSZ N2  N2  N  0 1 N N N N N N 11.663 13.573 17.926 5.421  0.822  -2.435 N2  A1BSZ 11 
A1BSZ C11 C9  C  0 1 N N S N N N 11.562 13.903 20.303 4.569  0.124  -0.221 C11 A1BSZ 12 
A1BSZ C9  C10 C  0 1 N N N N N N 12.891 14.067 22.463 3.994  -0.522 2.125  C9  A1BSZ 13 
A1BSZ O1  O2  O  0 1 N N N N N N 8.833  11.973 22.320 0.754  0.329  -0.886 O1  A1BSZ 14 
A1BSZ C1  C11 C  0 1 Y N N N N N 9.420  9.441  24.261 -1.460 -1.800 -0.046 C1  A1BSZ 15 
A1BSZ O   O3  O  0 1 N N N N N N 10.389 9.254  23.333 -0.489 -2.748 -0.048 O   A1BSZ 16 
A1BSZ C   C12 C  0 1 N N N N N N 10.710 7.911  22.955 -0.781 -3.975 -0.720 C   A1BSZ 17 
A1BSZ C3  C13 C  0 1 Y N N N N N 7.590  9.940  26.159 -3.430 0.078  -0.056 C3  A1BSZ 18 
A1BSZ BR  BR1 BR 0 0 N N N N N N 6.261  10.258 27.473 -4.829 1.349  -0.096 BR  A1BSZ 19 
A1BSZ C2  C14 C  0 1 Y N N N N N 7.770  8.683  25.646 -3.586 -1.152 -0.664 C2  A1BSZ 20 
A1BSZ N   N3  N  0 1 Y N N N N N 8.678  8.426  24.695 -2.611 -2.041 -0.651 N   A1BSZ 21 
A1BSZ H5  H1  H  0 1 N N N N N N 8.224  11.975 26.133 -2.087 1.324  1.074  H5  A1BSZ 22 
A1BSZ H6  H2  H  0 1 N N N N N N 10.121 12.717 25.035 -0.068 0.428  2.062  H6  A1BSZ 23 
A1BSZ H7  H3  H  0 1 N N N N N N 11.234 11.555 24.235 0.450  -1.241 1.725  H7  A1BSZ 24 
A1BSZ H9  H4  H  0 1 N N N N N N 11.310 15.216 23.356 2.946  1.326  2.502  H9  A1BSZ 25 
A1BSZ H8  H5  H  0 1 N N N N N N 11.687 13.675 24.199 1.933  -0.135 2.631  H8  A1BSZ 26 
A1BSZ H12 H6  H  0 1 N N N N N N 12.524 15.681 21.074 5.976  -0.513 1.281  H12 A1BSZ 27 
A1BSZ H13 H7  H  0 1 N N N N N N 13.656 14.421 20.474 5.288  1.105  1.558  H13 A1BSZ 28 
A1BSZ H16 H8  H  0 1 N N N N N N 9.984  15.083 21.196 2.898  0.948  -1.307 H16 A1BSZ 29 
A1BSZ H17 H9  H  0 1 N N N N N N 9.471  13.457 20.629 3.574  2.032  -0.064 H17 A1BSZ 30 
A1BSZ H15 H10 H  0 1 N N N N N N 11.495 13.822 16.972 6.111  1.191  -3.009 H15 A1BSZ 31 
A1BSZ H14 H11 H  0 1 N N N N N N 12.045 12.676 18.149 4.573  0.545  -2.814 H14 A1BSZ 32 
A1BSZ H   H12 H  0 1 N N N N N N 11.811 12.834 20.236 4.327  -0.888 -0.546 H   A1BSZ 33 
A1BSZ H10 H13 H  0 1 N N N N N N 13.651 14.666 22.987 4.361  -0.567 3.151  H10 A1BSZ 34 
A1BSZ H11 H14 H  0 1 N N N N N N 13.215 13.017 22.423 3.758  -1.528 1.778  H11 A1BSZ 35 
A1BSZ H2  H15 H  0 1 N N N N N N 11.509 7.923  22.199 0.077  -4.643 -0.646 H2  A1BSZ 36 
A1BSZ H1  H16 H  0 1 N N N N N N 11.051 7.353  23.839 -1.649 -4.445 -0.257 H1  A1BSZ 37 
A1BSZ H3  H17 H  0 1 N N N N N N 9.817  7.425  22.536 -0.994 -3.772 -1.770 H3  A1BSZ 38 
A1BSZ H4  H18 H  0 1 N N N N N N 7.161  7.873  26.020 -4.514 -1.385 -1.164 H4  A1BSZ 39 
# 
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 
A1BSZ C   O   SING N N 1  
A1BSZ O   C1  SING N N 2  
A1BSZ C1  N   DOUB Y N 3  
A1BSZ N   C2  SING Y N 4  
A1BSZ C2  C3  DOUB Y N 5  
A1BSZ BR  C3  SING N N 6  
A1BSZ C3  C4  SING Y N 7  
A1BSZ C4  C5  DOUB Y N 8  
A1BSZ C1  C5  SING Y N 9  
A1BSZ C5  C6  SING N N 10 
A1BSZ C6  C7  SING N N 11 
A1BSZ O1  C7  DOUB N N 12 
A1BSZ C7  N1  SING N N 13 
A1BSZ N1  C8  SING N N 14 
A1BSZ C8  C9  SING N N 15 
A1BSZ C9  C10 SING N N 16 
A1BSZ C10 C11 SING N N 17 
A1BSZ C11 C12 SING N N 18 
A1BSZ N2  C12 SING N N 19 
A1BSZ C12 O2  DOUB N N 20 
A1BSZ C13 C11 SING N N 21 
A1BSZ N1  C13 SING N N 22 
A1BSZ C4  H5  SING N N 23 
A1BSZ C6  H6  SING N N 24 
A1BSZ C6  H7  SING N N 25 
A1BSZ C8  H9  SING N N 26 
A1BSZ C8  H8  SING N N 27 
A1BSZ C10 H12 SING N N 28 
A1BSZ C10 H13 SING N N 29 
A1BSZ C13 H16 SING N N 30 
A1BSZ C13 H17 SING N N 31 
A1BSZ N2  H15 SING N N 32 
A1BSZ N2  H14 SING N N 33 
A1BSZ C11 H   SING N N 34 
A1BSZ C9  H10 SING N N 35 
A1BSZ C9  H11 SING N N 36 
A1BSZ C   H2  SING N N 37 
A1BSZ C   H1  SING N N 38 
A1BSZ C   H3  SING N N 39 
A1BSZ C2  H4  SING N N 40 
# 
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 
A1BSZ SMILES           ACDLabs              14.52   "O=C(Cc1cc(Br)cnc1OC)N1CCCC(C1)C(N)=O"                                                                                          
A1BSZ InChI            InChI                1.06    "InChI=1S/C14H18BrN3O3/c1-21-14-10(5-11(15)7-17-14)6-12(19)18-4-2-3-9(8-18)13(16)20/h5,7,9H,2-4,6,8H2,1H3,(H2,16,20)/t9-/m0/s1" 
A1BSZ InChIKey         InChI                1.06    ZJPNDTHCVMYTGE-VIFPVBQESA-N                                                                                                     
A1BSZ SMILES_CANONICAL CACTVS               3.385   "COc1ncc(Br)cc1CC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                     
A1BSZ SMILES           CACTVS               3.385   "COc1ncc(Br)cc1CC(=O)N2CCC[CH](C2)C(N)=O"                                                                                       
A1BSZ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1c(cc(cn1)Br)CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                   
A1BSZ SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1c(cc(cn1)Br)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 
A1BSZ "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(5-bromo-2-methoxypyridin-3-yl)acetyl]piperidine-3-carboxamide"            
A1BSZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(5-bromanyl-2-methoxy-pyridin-3-yl)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 
A1BSZ "Create component" 2025-01-15 RCSB 
A1BSZ "Initial release"  2025-02-26 RCSB 
# 
