data_A1BOY
# 
_chem_comp.id                                    A1BOY 
_chem_comp.name                                  "(3S)-1-[(2-methoxypyridin-3-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H19 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                        277.319 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BOY 
_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        7HUR 
_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 
A1BOY N1  N1  N 0 1 N N N N N N 10.612 13.995 22.549 1.140  0.895  -0.098 N1  A1BOY 1  
A1BOY C4  C1  C 0 1 Y N N N N N 11.060 10.434 23.233 -3.299 1.401  -1.032 C4  A1BOY 2  
A1BOY C5  C2  C 0 1 Y N N N N N 10.096 10.952 24.087 -2.583 0.707  -0.073 C5  A1BOY 3  
A1BOY C6  C3  C 0 1 N N N N N N 10.076 12.437 24.362 -1.257 1.229  0.416  C6  A1BOY 4  
A1BOY C7  C4  C 0 1 N N N N N N 9.679  13.194 23.110 -0.143 0.579  -0.365 C7  A1BOY 5  
A1BOY C8  C5  C 0 1 N N N N N N 11.806 14.501 23.250 1.469  1.870  0.950  C8  A1BOY 6  
A1BOY C10 C6  C 0 1 N N N N N N 12.874 14.884 20.987 3.672  0.710  1.149  C10 A1BOY 7  
A1BOY C13 C7  C 0 1 N N N N N N 10.416 14.504 21.187 2.237  0.265  -0.846 C13 A1BOY 8  
A1BOY O2  O1  O 0 1 N N N N N N 10.883 15.820 18.670 5.524  -0.461 -0.346 O2  A1BOY 9  
A1BOY C12 C8  C 0 1 N N N N N N 11.465 14.755 18.893 4.418  -0.892 -0.592 C12 A1BOY 10 
A1BOY N2  N2  N 0 1 N N N N N N 11.936 13.978 17.929 4.259  -1.848 -1.528 N2  A1BOY 11 
A1BOY C11 C9  C 0 1 N N S N N N 11.648 14.246 20.313 3.220  -0.357 0.150  C11 A1BOY 12 
A1BOY C9  C10 C 0 1 N N N N N N 13.074 14.349 22.407 2.460  1.230  1.926  C9  A1BOY 13 
A1BOY O1  O2  O 0 1 N N N N N N 8.566  13.050 22.624 -0.401 -0.228 -1.232 O1  A1BOY 14 
A1BOY C1  C11 C 0 1 Y N N N N N 9.142  10.033 24.564 -3.104 -0.477 0.433  C1  A1BOY 15 
A1BOY O   O3  O 0 1 N N N N N N 8.236  10.550 25.427 -2.412 -1.167 1.374  O   A1BOY 16 
A1BOY C   C12 C 0 1 N N N N N N 7.350  9.644  26.091 -3.001 -2.377 1.856  C   A1BOY 17 
A1BOY C3  C13 C 0 1 Y N N N N N 11.044 9.101  22.887 -4.519 0.887  -1.449 C3  A1BOY 18 
A1BOY C2  C14 C 0 1 Y N N N N N 10.059 8.309  23.401 -4.979 -0.292 -0.898 C2  A1BOY 19 
A1BOY N   N3  N 0 1 Y N N N N N 9.107  8.752  24.231 -4.268 -0.937 0.008  N   A1BOY 20 
A1BOY H6  H1  H 0 1 N N N N N N 11.828 11.081 22.837 -2.919 2.325  -1.444 H6  A1BOY 21 
A1BOY H8  H2  H 0 1 N N N N N N 9.350  12.649 25.161 -1.217 2.309  0.275  H8  A1BOY 22 
A1BOY H7  H3  H 0 1 N N N N N N 11.078 12.761 24.681 -1.142 0.996  1.474  H7  A1BOY 23 
A1BOY H9  H4  H 0 1 N N N N N N 11.658 15.567 23.480 1.919  2.754  0.498  H9  A1BOY 24 
A1BOY H10 H5  H 0 1 N N N N N N 11.933 13.938 24.187 0.561  2.153  1.483  H10 A1BOY 25 
A1BOY H13 H6  H 0 1 N N N N N N 12.731 15.974 21.032 4.390  0.276  1.844  H13 A1BOY 26 
A1BOY H14 H7  H 0 1 N N N N N N 13.769 14.657 20.390 4.139  1.535  0.612  H14 A1BOY 27 
A1BOY H17 H8  H 0 1 N N N N N N 10.230 15.587 21.233 1.836  -0.512 -1.498 H17 A1BOY 28 
A1BOY H18 H9  H 0 1 N N N N N N 9.547  14.001 20.738 2.750  1.017  -1.445 H18 A1BOY 29 
A1BOY H16 H10 H 0 1 N N N N N N 11.826 14.246 16.972 5.030  -2.192 -2.006 H16 A1BOY 30 
A1BOY H15 H11 H 0 1 N N N N N N 12.401 13.123 18.158 3.374  -2.192 -1.724 H15 A1BOY 31 
A1BOY H   H12 H 0 1 N N N N N N 11.812 13.159 20.269 2.730  -1.171 0.685  H   A1BOY 32 
A1BOY H11 H13 H 0 1 N N N N N N 13.891 14.908 22.887 2.786  1.974  2.654  H11 A1BOY 33 
A1BOY H12 H14 H 0 1 N N N N N N 13.341 13.283 22.353 1.977  0.401  2.444  H12 A1BOY 34 
A1BOY H3  H15 H 0 1 N N N N N N 6.678  10.208 26.754 -2.346 -2.828 2.602  H3  A1BOY 35 
A1BOY H2  H16 H 0 1 N N N N N N 6.755  9.099  25.343 -3.968 -2.155 2.307  H2  A1BOY 36 
A1BOY H1  H17 H 0 1 N N N N N N 7.936  8.928  26.686 -3.138 -3.070 1.026  H1  A1BOY 37 
A1BOY H5  H18 H 0 1 N N N N N N 11.793 8.692  22.225 -5.103 1.404  -2.196 H5  A1BOY 38 
A1BOY H4  H19 H 0 1 N N N N N N 10.047 7.266  23.122 -5.927 -0.697 -1.219 H4  A1BOY 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 
A1BOY C   O   SING N N 1  
A1BOY O   C1  SING N N 2  
A1BOY C1  N   DOUB Y N 3  
A1BOY N   C2  SING Y N 4  
A1BOY C2  C3  DOUB Y N 5  
A1BOY C3  C4  SING Y N 6  
A1BOY C4  C5  DOUB Y N 7  
A1BOY C1  C5  SING Y N 8  
A1BOY C5  C6  SING N N 9  
A1BOY C6  C7  SING N N 10 
A1BOY O1  C7  DOUB N N 11 
A1BOY C7  N1  SING N N 12 
A1BOY N1  C8  SING N N 13 
A1BOY C8  C9  SING N N 14 
A1BOY C9  C10 SING N N 15 
A1BOY C10 C11 SING N N 16 
A1BOY C11 C12 SING N N 17 
A1BOY N2  C12 SING N N 18 
A1BOY C12 O2  DOUB N N 19 
A1BOY C13 C11 SING N N 20 
A1BOY N1  C13 SING N N 21 
A1BOY C4  H6  SING N N 22 
A1BOY C6  H8  SING N N 23 
A1BOY C6  H7  SING N N 24 
A1BOY C8  H9  SING N N 25 
A1BOY C8  H10 SING N N 26 
A1BOY C10 H13 SING N N 27 
A1BOY C10 H14 SING N N 28 
A1BOY C13 H17 SING N N 29 
A1BOY C13 H18 SING N N 30 
A1BOY N2  H16 SING N N 31 
A1BOY N2  H15 SING N N 32 
A1BOY C11 H   SING N N 33 
A1BOY C9  H11 SING N N 34 
A1BOY C9  H12 SING N N 35 
A1BOY C   H3  SING N N 36 
A1BOY C   H2  SING N N 37 
A1BOY C   H1  SING N N 38 
A1BOY C3  H5  SING N N 39 
A1BOY 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 
A1BOY SMILES           ACDLabs              14.52   "O=C(Cc1cccnc1OC)N1CCCC(C1)C(N)=O"                                                                                             
A1BOY InChI            InChI                1.06    "InChI=1S/C14H19N3O3/c1-20-14-10(4-2-6-16-14)8-12(18)17-7-3-5-11(9-17)13(15)19/h2,4,6,11H,3,5,7-9H2,1H3,(H2,15,19)/t11-/m0/s1" 
A1BOY InChIKey         InChI                1.06    DPQNQDXNIINHJH-NSHDSACASA-N                                                                                                    
A1BOY SMILES_CANONICAL CACTVS               3.385   "COc1ncccc1CC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                        
A1BOY SMILES           CACTVS               3.385   "COc1ncccc1CC(=O)N2CCC[CH](C2)C(N)=O"                                                                                          
A1BOY SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1c(cccn1)CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                      
A1BOY SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1c(cccn1)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 
A1BOY "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2-methoxypyridin-3-yl)acetyl]piperidine-3-carboxamide"        
A1BOY "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2-methoxypyridin-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 
A1BOY "Create component" 2025-01-10 RCSB 
A1BOY "Initial release"  2025-02-26 RCSB 
# 
