data_A1BPT
# 
_chem_comp.id                                    A1BPT 
_chem_comp.name                                  "(3S)-1-[(3-bromo-2-hydroxypyridin-4-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 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                     2025-01-13 
_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                        342.188 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BPT 
_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        7HY8 
_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 
A1BPT N1  N1  N  0 1 N N N N N N 25.254 13.961 10.541 1.728  0.954  0.508  N1  A1BPT 1  
A1BPT C4  C1  C  0 1 N N N N N N 24.214 14.674 9.780  2.073  0.919  1.936  C4  A1BPT 2  
A1BPT C5  C2  C  0 1 N N N N N N 25.920 12.876 10.103 0.441  1.020  0.114  C5  A1BPT 3  
A1BPT C6  C3  C  0 1 N N N N N N 25.491 12.364 8.743  -0.661 1.058  1.142  C6  A1BPT 4  
A1BPT C7  C4  C  0 1 Y N N N N N 25.976 10.956 8.526  -1.995 1.130  0.446  C7  A1BPT 5  
A1BPT C8  C5  C  0 1 Y N N N N N 25.332 9.887  9.142  -2.616 2.351  0.226  C8  A1BPT 6  
A1BPT C10 C6  C  0 1 Y N N N N N 27.434 9.381  7.492  -3.857 0.085  -0.633 C10 A1BPT 7  
A1BPT BR  BR1 BR 0 0 N N N N N N 28.040 12.127 6.979  -1.828 -1.715 0.270  BR  A1BPT 8  
A1BPT C11 C7  C  0 1 Y N N N N N 27.060 10.677 7.704  -2.627 -0.021 0.006  C11 A1BPT 9  
A1BPT O2  O1  O  0 1 N N N N N N 28.411 9.036  6.711  -4.487 -1.035 -1.069 O2  A1BPT 10 
A1BPT N2  N2  N  0 1 Y N N N N N 26.798 8.311  8.094  -4.419 1.268  -0.820 N2  A1BPT 11 
A1BPT C9  C8  C  0 1 Y N N N N N 25.771 8.607  8.902  -3.838 2.382  -0.416 C9  A1BPT 12 
A1BPT O1  O2  O  0 1 N N N N N N 26.791 12.324 10.762 0.169  1.048  -1.067 O1  A1BPT 13 
A1BPT C3  C9  C  0 1 N N N N N N 22.868 14.554 10.473 2.970  -0.295 2.197  C3  A1BPT 14 
A1BPT C2  C10 C  0 1 N N N N N N 22.993 14.983 11.936 4.179  -0.242 1.260  C2  A1BPT 15 
A1BPT C12 C11 C  0 1 N N N N N N 25.414 14.407 11.926 2.813  0.922  -0.482 C12 A1BPT 16 
A1BPT C1  C12 C  0 1 N N S N N N 24.091 14.175 12.651 3.702  -0.298 -0.194 C1  A1BPT 17 
A1BPT C   C13 C  0 1 N N N N N N 24.172 14.512 14.130 4.894  -0.278 -1.115 C   A1BPT 18 
A1BPT O   O3  O  0 1 N N N N N N 23.872 13.678 14.989 6.015  -0.226 -0.656 O   A1BPT 19 
A1BPT N   N3  N  0 1 N N N N N N 24.621 15.718 14.421 4.714  -0.320 -2.450 N   A1BPT 20 
A1BPT H8  H1  H  0 1 N N N N N N 24.142 14.240 8.772  2.605  1.831  2.206  H8  A1BPT 21 
A1BPT H7  H2  H  0 1 N N N N N N 24.487 15.737 9.702  1.163  0.838  2.530  H7  A1BPT 22 
A1BPT H10 H3  H  0 1 N N N N N N 24.393 12.381 8.681  -0.618 0.157  1.754  H10 A1BPT 23 
A1BPT H9  H4  H  0 1 N N N N N N 25.912 13.015 7.963  -0.535 1.935  1.777  H9  A1BPT 24 
A1BPT H11 H5  H  0 1 N N N N N N 24.495 10.062 9.802  -2.148 3.268  0.553  H11 A1BPT 25 
A1BPT H13 H6  H  0 1 N N N N N N 28.496 8.090  6.709  -5.080 -1.432 -0.416 H13 A1BPT 26 
A1BPT H12 H7  H  0 1 N N N N N N 25.259 7.793  9.393  -4.326 3.330  -0.590 H12 A1BPT 27 
A1BPT H6  H8  H  0 1 N N N N N N 22.527 13.509 10.428 3.312  -0.279 3.232  H6  A1BPT 28 
A1BPT H5  H9  H  0 1 N N N N N N 22.138 15.201 9.965  2.407  -1.210 2.014  H5  A1BPT 29 
A1BPT H4  H10 H  0 1 N N N N N N 22.032 14.814 12.445 4.728  0.684  1.426  H4  A1BPT 30 
A1BPT H3  H11 H  0 1 N N N N N N 23.247 16.052 11.978 4.831  -1.092 1.460  H3  A1BPT 31 
A1BPT H15 H12 H  0 1 N N N N N N 26.213 13.830 12.414 2.392  0.840  -1.483 H15 A1BPT 32 
A1BPT H14 H13 H  0 1 N N N N N N 25.669 15.477 11.947 3.403  1.836  -0.407 H14 A1BPT 33 
A1BPT H   H14 H  0 1 N N N N N N 23.837 13.109 12.559 3.131  -1.212 -0.355 H   A1BPT 34 
A1BPT H2  H15 H  0 1 N N N N N N 24.732 15.993 15.376 3.818  -0.362 -2.818 H2  A1BPT 35 
A1BPT H1  H16 H  0 1 N N N N N N 24.850 16.357 13.687 5.482  -0.307 -3.044 H1  A1BPT 36 
# 
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 
A1BPT N   C   SING N N 1  
A1BPT O   C   DOUB N N 2  
A1BPT C   C1  SING N N 3  
A1BPT C1  C2  SING N N 4  
A1BPT C2  C3  SING N N 5  
A1BPT C3  C4  SING N N 6  
A1BPT C4  N1  SING N N 7  
A1BPT N1  C5  SING N N 8  
A1BPT O1  C5  DOUB N N 9  
A1BPT C5  C6  SING N N 10 
A1BPT C6  C7  SING N N 11 
A1BPT C7  C8  DOUB Y N 12 
A1BPT C8  C9  SING Y N 13 
A1BPT C9  N2  DOUB Y N 14 
A1BPT N2  C10 SING Y N 15 
A1BPT O2  C10 SING N N 16 
A1BPT C10 C11 DOUB Y N 17 
A1BPT C7  C11 SING Y N 18 
A1BPT C11 BR  SING N N 19 
A1BPT C12 N1  SING N N 20 
A1BPT C1  C12 SING N N 21 
A1BPT C4  H8  SING N N 22 
A1BPT C4  H7  SING N N 23 
A1BPT C6  H10 SING N N 24 
A1BPT C6  H9  SING N N 25 
A1BPT C8  H11 SING N N 26 
A1BPT O2  H13 SING N N 27 
A1BPT C9  H12 SING N N 28 
A1BPT C3  H6  SING N N 29 
A1BPT C3  H5  SING N N 30 
A1BPT C2  H4  SING N N 31 
A1BPT C2  H3  SING N N 32 
A1BPT C12 H15 SING N N 33 
A1BPT C12 H14 SING N N 34 
A1BPT C1  H   SING N N 35 
A1BPT N   H2  SING N N 36 
A1BPT N   H1  SING N N 37 
# 
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 
A1BPT SMILES           ACDLabs              14.52   "O=C(Cc1ccnc(O)c1Br)N1CCCC(C1)C(N)=O"                                                                                             
A1BPT InChI            InChI                1.06    "InChI=1S/C13H16BrN3O3/c14-11-8(3-4-16-13(11)20)6-10(18)17-5-1-2-9(7-17)12(15)19/h3-4,9H,1-2,5-7H2,(H2,15,19)(H,16,20)/t9-/m0/s1" 
A1BPT InChIKey         InChI                1.06    FEHFYYIVCWNAFS-VIFPVBQESA-N                                                                                                       
A1BPT SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccnc(O)c2Br"                                                                                         
A1BPT SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2ccnc(O)c2Br"                                                                                          
A1BPT SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cnc(c(c1CC(=O)N2CCC[C@@H](C2)C(=O)N)Br)O"                                                                                      
A1BPT SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cnc(c(c1CC(=O)N2CCCC(C2)C(=O)N)Br)O"                                                                                           
# 
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 
A1BPT "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(3-bromo-2-hydroxypyridin-4-yl)acetyl]piperidine-3-carboxamide"             
A1BPT "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(3-bromanyl-2-oxidanyl-pyridin-4-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 
A1BPT "Create component" 2025-01-13 RCSB 
A1BPT "Initial release"  2025-02-26 RCSB 
# 
