data_A1B1D
# 
_chem_comp.id                                    A1B1D 
_chem_comp.name                                  "(3S)-1-[(4-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                     2025-03-19 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                     A1B1D 
_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        7I3A 
_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 
A1B1D N1  N1  N 0 1 N N N N N N 10.827 13.635 22.362 1.136  -0.506 -0.325 N1  A1B1D 1  
A1B1D C4  C1  C 0 1 Y N N N N N 8.230  11.718 25.782 -2.875 -0.343 1.841  C4  A1B1D 2  
A1B1D C5  C2  C 0 1 Y N N N N N 9.204  11.433 24.854 -2.494 -0.471 0.521  C5  A1B1D 3  
A1B1D C6  C3  C 0 1 N N N N N N 10.205 12.471 24.400 -1.200 -1.156 0.163  C6  A1B1D 4  
A1B1D C7  C4  C 0 1 N N N N N N 9.846  12.973 23.018 -0.115 -0.123 -0.002 C7  A1B1D 5  
A1B1D C8  C5  C 0 1 N N N N N N 12.196 13.862 22.858 1.457  -1.927 -0.519 C8  A1B1D 6  
A1B1D C10 C6  C 0 1 N N N N N N 12.655 15.250 20.795 3.810  -1.337 0.076  C10 A1B1D 7  
A1B1D C13 C7  C 0 1 N N N N N N 10.581 13.848 20.930 2.204  0.489  -0.495 C13 A1B1D 8  
A1B1D O2  O1  O 0 1 N N N N N N 10.549 16.342 18.432 5.598  0.594  -0.266 O2  A1B1D 9  
A1B1D C12 C8  C 0 1 N N N N N N 10.989 15.295 18.906 4.542  1.033  0.135  C12 A1B1D 10 
A1B1D N2  N2  N 0 1 N N N N N N 11.328 14.255 18.140 4.399  2.356  0.349  N2  A1B1D 11 
A1B1D C11 C9  C 0 1 N N R N N N 11.185 15.148 20.406 3.388  0.099  0.396  C11 A1B1D 12 
A1B1D C9  C10 C 0 1 N N N N N N 12.806 15.156 22.311 2.650  -2.289 0.371  C9  A1B1D 13 
A1B1D O1  O2  O 0 1 N N N N N N 8.772  12.673 22.491 -0.367 1.053  0.156  O1  A1B1D 14 
A1B1D C1  C11 C 0 1 Y N N N N N 9.235  10.118 24.374 -3.322 0.040  -0.475 C1  A1B1D 15 
A1B1D O   O3  O 0 1 N N N N N N 10.098 9.899  23.335 -2.982 -0.067 -1.785 O   A1B1D 16 
A1B1D C   C12 C 0 1 N N N N N N 10.429 8.546  22.985 -3.892 0.486  -2.739 C   A1B1D 17 
A1B1D N   N3  N 0 1 Y N N N N N 7.362  10.832 26.276 -4.009 0.250  2.163  N   A1B1D 18 
A1B1D C3  C13 C 0 1 Y N N N N N 7.455  9.579  25.838 -4.822 0.742  1.247  C3  A1B1D 19 
A1B1D C2  C14 C 0 1 Y N N N N N 8.364  9.167  24.877 -4.507 0.663  -0.094 C2  A1B1D 20 
A1B1D H6  H1  H 0 1 N N N N N N 8.162  12.735 26.138 -2.239 -0.736 2.620  H6  A1B1D 21 
A1B1D H7  H2  H 0 1 N N N N N N 10.199 13.315 25.106 -0.924 -1.849 0.957  H7  A1B1D 22 
A1B1D H8  H3  H 0 1 N N N N N N 11.209 12.021 24.374 -1.325 -1.703 -0.771 H8  A1B1D 23 
A1B1D H9  H4  H 0 1 N N N N N N 12.169 13.920 23.956 0.597  -2.537 -0.244 H9  A1B1D 24 
A1B1D H10 H5  H 0 1 N N N N N N 12.828 13.016 22.551 1.715  -2.104 -1.564 H10 A1B1D 25 
A1B1D H13 H6  H 0 1 N N N N N N 13.057 16.214 20.449 4.081  -1.410 -0.977 H13 A1B1D 26 
A1B1D H14 H7  H 0 1 N N N N N N 13.214 14.429 20.322 4.668  -1.608 0.691  H14 A1B1D 27 
A1B1D H17 H8  H 0 1 N N N N N N 9.494  13.874 20.761 2.522  0.509  -1.537 H17 A1B1D 28 
A1B1D H18 H9  H 0 1 N N N N N N 11.019 13.008 20.371 1.836  1.473  -0.204 H18 A1B1D 29 
A1B1D H16 H10 H 0 1 N N N N N N 11.227 14.312 17.147 5.142  2.957  0.181  H16 A1B1D 30 
A1B1D H15 H11 H 0 1 N N N N N N 11.682 13.419 18.560 3.554  2.707  0.670  H15 A1B1D 31 
A1B1D H   H12 H 0 1 N N N N N N 10.655 15.979 20.893 3.093  0.167  1.443  H   A1B1D 32 
A1B1D H12 H13 H 0 1 N N N N N N 12.298 16.014 22.774 2.362  -2.199 1.419  H12 A1B1D 33 
A1B1D H11 H14 H 0 1 N N N N N N 13.876 15.182 22.566 2.959  -3.314 0.166  H11 A1B1D 34 
A1B1D H2  H15 H 0 1 N N N N N N 11.128 8.547  22.136 -4.859 -0.008 -2.646 H2  A1B1D 35 
A1B1D H1  H16 H 0 1 N N N N N N 10.899 8.049  23.847 -4.009 1.553  -2.553 H1  A1B1D 36 
A1B1D H3  H17 H 0 1 N N N N N N 9.513  8.005  22.705 -3.501 0.333  -3.745 H3  A1B1D 37 
A1B1D H5  H18 H 0 1 N N N N N N 6.785  8.842  26.255 -5.742 1.219  1.552  H5  A1B1D 38 
A1B1D H4  H19 H 0 1 N N N N N N 8.392  8.143  24.534 -5.175 1.072  -0.838 H4  A1B1D 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 
A1B1D C   O   SING N N 1  
A1B1D O   C1  SING N N 2  
A1B1D C1  C2  DOUB Y N 3  
A1B1D C2  C3  SING Y N 4  
A1B1D C3  N   DOUB Y N 5  
A1B1D N   C4  SING Y N 6  
A1B1D C4  C5  DOUB Y N 7  
A1B1D C1  C5  SING Y N 8  
A1B1D C5  C6  SING N N 9  
A1B1D C6  C7  SING N N 10 
A1B1D O1  C7  DOUB N N 11 
A1B1D C7  N1  SING N N 12 
A1B1D N1  C8  SING N N 13 
A1B1D C8  C9  SING N N 14 
A1B1D C9  C10 SING N N 15 
A1B1D C10 C11 SING N N 16 
A1B1D C11 C12 SING N N 17 
A1B1D N2  C12 SING N N 18 
A1B1D C12 O2  DOUB N N 19 
A1B1D C13 C11 SING N N 20 
A1B1D N1  C13 SING N N 21 
A1B1D C4  H6  SING N N 22 
A1B1D C6  H7  SING N N 23 
A1B1D C6  H8  SING N N 24 
A1B1D C8  H9  SING N N 25 
A1B1D C8  H10 SING N N 26 
A1B1D C10 H13 SING N N 27 
A1B1D C10 H14 SING N N 28 
A1B1D C13 H17 SING N N 29 
A1B1D C13 H18 SING N N 30 
A1B1D N2  H16 SING N N 31 
A1B1D N2  H15 SING N N 32 
A1B1D C11 H   SING N N 33 
A1B1D C9  H12 SING N N 34 
A1B1D C9  H11 SING N N 35 
A1B1D C   H2  SING N N 36 
A1B1D C   H1  SING N N 37 
A1B1D C   H3  SING N N 38 
A1B1D C3  H5  SING N N 39 
A1B1D 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 
A1B1D SMILES           ACDLabs              14.52   "O=C(Cc1cnccc1OC)N1CCCC(C1)C(N)=O"                                                                                               
A1B1D InChI            InChI                1.06    "InChI=1S/C14H19N3O3/c1-20-12-4-5-16-8-11(12)7-13(18)17-6-2-3-10(9-17)14(15)19/h4-5,8,10H,2-3,6-7,9H2,1H3,(H2,15,19)/t10-/m0/s1" 
A1B1D InChIKey         InChI                1.06    ZKUXUDCBALXGFV-JTQLQIEISA-N                                                                                                      
A1B1D SMILES_CANONICAL CACTVS               3.385   "COc1ccncc1CC(=O)N2CCC[C@H](C2)C(N)=O"                                                                                           
A1B1D SMILES           CACTVS               3.385   "COc1ccncc1CC(=O)N2CCC[CH](C2)C(N)=O"                                                                                            
A1B1D SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccncc1CC(=O)N2CCC[C@H](C2)C(=O)N"                                                                                           
A1B1D SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccncc1CC(=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 
A1B1D "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(4-methoxypyridin-3-yl)acetyl]piperidine-3-carboxamide"        
A1B1D "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R})-1-[2-(4-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 
A1B1D "Create component" 2025-03-19 RCSB 
A1B1D "Initial release"  2025-04-02 RCSB 
# 
