data_A1BP4
# 
_chem_comp.id                                    A1BP4 
_chem_comp.name                                  "(3S)-1-[(3-methoxypyridin-2-yl)methyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H19 N3 O2" 
_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                        249.309 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BP4 
_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        7HXF 
_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 
A1BP4 N1  N1  N 0 1 N N N N N N 25.234 13.453 10.448 0.699  -0.530 -0.651 N1  A1BP4 1  
A1BP4 C4  C1  C 0 1 Y N N N N N 27.397 11.396 7.668  -3.283 -1.803 0.629  C4  A1BP4 2  
A1BP4 C5  C2  C 0 1 Y N N N N N 25.839 11.289 9.368  -1.729 -0.582 -0.555 C5  A1BP4 3  
A1BP4 C6  C3  C 0 1 N N N N N N 24.931 12.013 10.342 -0.526 -0.561 -1.462 C6  A1BP4 4  
A1BP4 C7  C4  C 0 1 N N N N N N 24.276 14.245 9.654  0.857  -1.776 0.111  C7  A1BP4 5  
A1BP4 C8  C5  C 0 1 N N N N N N 22.904 14.367 10.285 2.058  -1.652 1.050  C8  A1BP4 6  
A1BP4 C10 C6  C 0 1 N N S N N N 23.969 13.988 12.525 3.109  -0.096 -0.594 C10 A1BP4 7  
A1BP4 O1  O1  O 0 1 N N N N N N 24.594 15.591 14.205 1.869  1.707  0.289  O1  A1BP4 8  
A1BP4 C11 C7  C 0 1 N N N N N N 24.134 14.469 13.956 2.900  1.071  0.336  C11 A1BP4 9  
A1BP4 N2  N2  N 0 1 N N N N N N 23.807 13.605 14.910 3.860  1.408  1.220  N2  A1BP4 10 
A1BP4 C9  C8  C 0 1 N N N N N N 23.004 14.878 11.723 3.318  -1.372 0.226  C9  A1BP4 11 
A1BP4 C12 C9  C 0 1 N N N N N N 25.346 13.915 11.850 1.877  -0.265 -1.486 C12 A1BP4 12 
A1BP4 C1  C10 C 0 1 Y N N N N N 25.850 9.898  9.305  -2.303 0.614  -0.148 C1  A1BP4 13 
A1BP4 O   O2  O 0 1 N N N N N N 25.039 9.289  10.211 -1.785 1.802  -0.557 O   A1BP4 14 
A1BP4 C   C11 C 0 1 N N N N N N 24.954 7.843  10.182 -2.431 2.988  -0.089 C   A1BP4 15 
A1BP4 N   N3  N 0 1 Y N N N N N 26.613 12.025 8.559  -2.231 -1.736 -0.164 N   A1BP4 16 
A1BP4 C3  C12 C 0 1 Y N N N N N 27.460 10.028 7.547  -3.906 -0.655 1.080  C3  A1BP4 17 
A1BP4 C2  C13 C 0 1 Y N N N N N 26.678 9.254  8.392  -3.413 0.580  0.689  C2  A1BP4 18 
A1BP4 H6  H2  H 0 1 N N N N N N 28.010 11.996 7.012  -3.665 -2.769 0.927  H6  A1BP4 19 
A1BP4 H8  H3  H 0 1 N N N N N N 23.891 11.897 10.004 -0.564 0.325  -2.095 H8  A1BP4 20 
A1BP4 H7  H4  H 0 1 N N N N N N 25.047 11.556 11.336 -0.526 -1.454 -2.086 H7  A1BP4 21 
A1BP4 H9  H5  H 0 1 N N N N N N 24.688 15.257 9.524  -0.044 -1.961 0.696  H9  A1BP4 22 
A1BP4 H10 H6  H 0 1 N N N N N N 24.163 13.766 8.670  1.019  -2.605 -0.579 H10 A1BP4 23 
A1BP4 H11 H7  H 0 1 N N N N N N 22.298 15.070 9.695  1.891  -0.832 1.749  H11 A1BP4 24 
A1BP4 H12 H8  H 0 1 N N N N N N 22.420 13.379 10.287 2.185  -2.582 1.604  H12 A1BP4 25 
A1BP4 H   H9  H 0 1 N N N N N N 23.550 12.971 12.551 3.986  0.086  -1.215 H   A1BP4 26 
A1BP4 H15 H10 H 0 1 N N N N N N 23.930 13.852 15.871 4.685  0.900  1.258  H15 A1BP4 27 
A1BP4 H16 H11 H 0 1 N N N N N N 23.438 12.708 14.667 3.726  2.160  1.819  H16 A1BP4 28 
A1BP4 H13 H12 H 0 1 N N N N N N 23.379 15.912 11.718 4.169  -1.240 0.895  H13 A1BP4 29 
A1BP4 H14 H13 H 0 1 N N N N N N 22.009 14.851 12.190 3.507  -2.210 -0.445 H14 A1BP4 30 
A1BP4 H17 H14 H 0 1 N N N N N N 25.805 14.915 11.862 2.034  -1.101 -2.168 H17 A1BP4 31 
A1BP4 H18 H15 H 0 1 N N N N N N 25.982 13.213 12.409 1.717  0.647  -2.061 H18 A1BP4 32 
A1BP4 H2  H16 H 0 1 N N N N N N 24.265 7.500  10.968 -1.919 3.863  -0.489 H2  A1BP4 33 
A1BP4 H3  H17 H 0 1 N N N N N N 24.581 7.517  9.200  -3.469 2.991  -0.422 H3  A1BP4 34 
A1BP4 H1  H18 H 0 1 N N N N N N 25.952 7.414  10.356 -2.398 3.014  1.000  H1  A1BP4 35 
A1BP4 H5  H19 H 0 1 N N N N N N 28.103 9.567  6.812  -4.767 -0.719 1.729  H5  A1BP4 36 
A1BP4 H4  H20 H 0 1 N N N N N N 26.712 8.176  8.342  -3.882 1.494  1.024  H4  A1BP4 37 
# 
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 
A1BP4 C   O   SING N N 1  
A1BP4 O   C1  SING N N 2  
A1BP4 C1  C2  DOUB Y N 3  
A1BP4 C2  C3  SING Y N 4  
A1BP4 C3  C4  DOUB Y N 5  
A1BP4 C4  N   SING Y N 6  
A1BP4 N   C5  DOUB Y N 7  
A1BP4 C1  C5  SING Y N 8  
A1BP4 C5  C6  SING N N 9  
A1BP4 C6  N1  SING N N 10 
A1BP4 N1  C7  SING N N 11 
A1BP4 C7  C8  SING N N 12 
A1BP4 C8  C9  SING N N 13 
A1BP4 C9  C10 SING N N 14 
A1BP4 C10 C11 SING N N 15 
A1BP4 N2  C11 SING N N 16 
A1BP4 C11 O1  DOUB N N 17 
A1BP4 C12 C10 SING N N 18 
A1BP4 N1  C12 SING N N 19 
A1BP4 C4  H6  SING N N 20 
A1BP4 C6  H8  SING N N 21 
A1BP4 C6  H7  SING N N 22 
A1BP4 C7  H9  SING N N 23 
A1BP4 C7  H10 SING N N 24 
A1BP4 C8  H11 SING N N 25 
A1BP4 C8  H12 SING N N 26 
A1BP4 C10 H   SING N N 27 
A1BP4 N2  H15 SING N N 28 
A1BP4 N2  H16 SING N N 29 
A1BP4 C9  H13 SING N N 30 
A1BP4 C9  H14 SING N N 31 
A1BP4 C12 H17 SING N N 32 
A1BP4 C12 H18 SING N N 33 
A1BP4 C   H2  SING N N 34 
A1BP4 C   H3  SING N N 35 
A1BP4 C   H1  SING N N 36 
A1BP4 C3  H5  SING N N 37 
A1BP4 C2  H4  SING N N 38 
# 
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 
A1BP4 SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(Cc2ncccc2OC)C1"                                                                                            
A1BP4 InChI            InChI                1.06    "InChI=1S/C13H19N3O2/c1-18-12-5-2-6-15-11(12)9-16-7-3-4-10(8-16)13(14)17/h2,5-6,10H,3-4,7-9H2,1H3,(H2,14,17)/t10-/m0/s1" 
A1BP4 InChIKey         InChI                1.06    NASHQEPHZGSRGM-JTQLQIEISA-N                                                                                              
A1BP4 SMILES_CANONICAL CACTVS               3.385   "COc1cccnc1CN2CCC[C@@H](C2)C(N)=O"                                                                                       
A1BP4 SMILES           CACTVS               3.385   "COc1cccnc1CN2CCC[CH](C2)C(N)=O"                                                                                         
A1BP4 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1cccnc1CN2CCC[C@@H](C2)C(=O)N"                                                                                       
A1BP4 SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1cccnc1CN2CCCC(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 
A1BP4 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(3-methoxypyridin-2-yl)methyl]piperidine-3-carboxamide"    
A1BP4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(3-methoxypyridin-2-yl)methyl]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 
A1BP4 "Create component" 2025-01-13 RCSB 
A1BP4 "Initial release"  2025-02-26 RCSB 
# 
