data_A1BN4
# 
_chem_comp.id                                    A1BN4 
_chem_comp.name                                  "(3S)-1-[(2-hydroxypyridin-3-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H17 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-10 
_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                        263.292 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BN4 
_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        7HYG 
_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 
A1BN4 N1  N1  N 0 1 N N N N N N 10.049 13.501 22.486 0.939  0.530  -0.371 N1  A1BN4 1  
A1BN4 C4  C1  C 0 1 N N N N N N 11.173 14.083 23.239 1.261  1.962  -0.430 C4  A1BN4 2  
A1BN4 C5  C2  C 0 1 N N N N N N 9.278  12.472 22.893 -0.327 0.119  -0.154 C5  A1BN4 3  
A1BN4 C6  C3  C 0 1 N N N N N N 9.771  11.689 24.096 -1.427 1.133  0.031  C6  A1BN4 4  
A1BN4 C7  C4  C 0 1 Y N N N N N 8.672  11.462 25.108 -2.735 0.419  0.255  C7  A1BN4 5  
A1BN4 C8  C5  C 0 1 Y N N N N N 8.270  10.171 25.437 -3.242 0.272  1.534  C8  A1BN4 6  
A1BN4 C10 C6  C 0 1 Y N N N N N 6.549  11.044 26.837 -5.104 -0.883 0.582  C10 A1BN4 7  
A1BN4 O1  O1  O 0 1 N N N N N N 8.248  12.166 22.313 -0.580 -1.066 -0.108 O1  A1BN4 8  
A1BN4 C3  C7  C 0 1 N N N N N N 12.460 14.043 22.416 2.393  2.254  0.560  C3  A1BN4 9  
A1BN4 C2  C8  C 0 1 N N N N N N 12.240 14.618 21.014 3.576  1.331  0.262  C2  A1BN4 10 
A1BN4 C12 C9  C 0 1 N N N N N N 9.818  14.126 21.182 2.021  -0.446 -0.560 C12 A1BN4 11 
A1BN4 C1  C10 C 0 1 N N S N N N 11.058 13.932 20.313 3.145  -0.127 0.438  C1  A1BN4 12 
A1BN4 C   C11 C 0 1 N N N N N N 10.861 14.441 18.895 4.319  -1.034 0.176  C   A1BN4 13 
A1BN4 O   O2  O 0 1 N N N N N N 10.470 15.589 18.679 5.396  -0.562 -0.122 O   A1BN4 14 
A1BN4 N   N2  N 0 1 N N N N N N 11.110 13.572 17.932 4.173  -2.371 0.272  N   A1BN4 15 
A1BN4 C11 C12 C 0 1 Y N N N N N 7.971  12.509 25.719 -3.450 -0.095 -0.819 C11 A1BN4 16 
A1BN4 O2  O3  O 0 1 N N N N N N 8.278  13.785 25.626 -2.965 0.047  -2.078 O2  A1BN4 17 
A1BN4 N2  N3  N 0 1 Y N N N N N 6.880  12.318 26.579 -4.597 -0.723 -0.626 N2  A1BN4 18 
A1BN4 C9  C13 C 0 1 Y N N N N N 7.215  9.956  26.309 -4.451 -0.392 1.695  C9  A1BN4 19 
A1BN4 H8  H1  H 0 1 N N N N N N 11.321 13.510 24.166 1.581  2.224  -1.439 H8  A1BN4 20 
A1BN4 H7  H2  H 0 1 N N N N N N 10.937 15.128 23.488 0.380  2.547  -0.164 H7  A1BN4 21 
A1BN4 H10 H3  H 0 1 N N N N N N 10.148 10.713 23.755 -1.202 1.760  0.893  H10 A1BN4 22 
A1BN4 H9  H4  H 0 1 N N N N N N 10.586 12.250 24.576 -1.501 1.755  -0.861 H9  A1BN4 23 
A1BN4 H11 H5  H 0 1 N N N N N N 8.787  9.326  25.007 -2.711 0.666  2.388  H11 A1BN4 24 
A1BN4 H13 H6  H 0 1 N N N N N N 5.713  10.859 27.496 -6.045 -1.401 0.702  H13 A1BN4 25 
A1BN4 H6  H7  H 0 1 N N N N N N 12.796 13.000 22.327 2.707  3.293  0.458  H6  A1BN4 26 
A1BN4 H5  H8  H 0 1 N N N N N N 13.232 14.635 22.929 2.041  2.079  1.577  H5  A1BN4 27 
A1BN4 H4  H9  H 0 1 N N N N N N 13.150 14.464 20.416 3.912  1.489  -0.762 H4  A1BN4 28 
A1BN4 H3  H10 H 0 1 N N N N N N 12.033 15.695 21.096 4.392  1.553  0.950  H3  A1BN4 29 
A1BN4 H16 H11 H 0 1 N N N N N N 8.950  13.657 20.696 1.642  -1.451 -0.376 H16 A1BN4 30 
A1BN4 H15 H12 H 0 1 N N N N N N 9.626  15.201 21.317 2.400  -0.379 -1.579 H15 A1BN4 31 
A1BN4 H   H13 H 0 1 N N N N N N 11.273 12.854 20.263 2.786  -0.280 1.455  H   A1BN4 32 
A1BN4 H1  H14 H 0 1 N N N N N N 10.983 13.835 16.976 3.312  -2.749 0.510  H1  A1BN4 33 
A1BN4 H2  H15 H 0 1 N N N N N N 11.426 12.651 18.159 4.929  -2.955 0.103  H2  A1BN4 34 
A1BN4 H14 H16 H 0 1 N N N N N N 7.686  14.294 26.167 -2.393 -0.679 -2.364 H14 A1BN4 35 
A1BN4 H12 H17 H 0 1 N N N N N N 6.918  8.952  26.572 -4.874 -0.524 2.679  H12 A1BN4 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 
A1BN4 N   C   SING N N 1  
A1BN4 O   C   DOUB N N 2  
A1BN4 C   C1  SING N N 3  
A1BN4 C1  C2  SING N N 4  
A1BN4 C2  C3  SING N N 5  
A1BN4 C3  C4  SING N N 6  
A1BN4 C4  N1  SING N N 7  
A1BN4 N1  C5  SING N N 8  
A1BN4 C5  O1  DOUB N N 9  
A1BN4 C6  C5  SING N N 10 
A1BN4 C7  C6  SING N N 11 
A1BN4 C7  C8  DOUB Y N 12 
A1BN4 C8  C9  SING Y N 13 
A1BN4 C9  C10 DOUB Y N 14 
A1BN4 C10 N2  SING Y N 15 
A1BN4 N2  C11 DOUB Y N 16 
A1BN4 C11 C7  SING Y N 17 
A1BN4 O2  C11 SING N N 18 
A1BN4 C12 N1  SING N N 19 
A1BN4 C1  C12 SING N N 20 
A1BN4 C4  H8  SING N N 21 
A1BN4 C4  H7  SING N N 22 
A1BN4 C6  H10 SING N N 23 
A1BN4 C6  H9  SING N N 24 
A1BN4 C8  H11 SING N N 25 
A1BN4 C10 H13 SING N N 26 
A1BN4 C3  H6  SING N N 27 
A1BN4 C3  H5  SING N N 28 
A1BN4 C2  H4  SING N N 29 
A1BN4 C2  H3  SING N N 30 
A1BN4 C12 H16 SING N N 31 
A1BN4 C12 H15 SING N N 32 
A1BN4 C1  H   SING N N 33 
A1BN4 N   H1  SING N N 34 
A1BN4 N   H2  SING N N 35 
A1BN4 O2  H14 SING N N 36 
A1BN4 C9  H12 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 
A1BN4 SMILES           ACDLabs              14.52   "O=C(Cc1cccnc1O)N1CCCC(C1)C(N)=O"                                                                                               
A1BN4 InChI            InChI                1.06    "InChI=1S/C13H17N3O3/c14-12(18)10-4-2-6-16(8-10)11(17)7-9-3-1-5-15-13(9)19/h1,3,5,10H,2,4,6-8H2,(H2,14,18)(H,15,19)/t10-/m0/s1" 
A1BN4 InChIKey         InChI                1.06    YJUWSGAKKBDWFC-JTQLQIEISA-N                                                                                                     
A1BN4 SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccnc2O"                                                                                           
A1BN4 SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2cccnc2O"                                                                                            
A1BN4 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(nc1)O)CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                      
A1BN4 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(nc1)O)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 
A1BN4 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2-hydroxypyridin-3-yl)acetyl]piperidine-3-carboxamide"         
A1BN4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2-oxidanylpyridin-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 
A1BN4 "Create component" 2025-01-10 RCSB 
A1BN4 "Initial release"  2025-02-26 RCSB 
# 
