data_A1BOB
# 
_chem_comp.id                                    A1BOB 
_chem_comp.name                                  "(3S)-1-[(3-methylpyridin-4-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 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                     2025-01-10 
_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                        261.320 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BOB 
_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        7HYC 
_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 
A1BOB N1  N1  N 0 1 N N N N N N 10.237 13.688 22.397 0.921  -0.569 0.558  N1  A1BOB 1  
A1BOB C4  C1  C 0 1 Y N N N N N 10.417 9.832  23.475 -3.575 -0.259 1.325  C4  A1BOB 2  
A1BOB C5  C2  C 0 1 Y N N N N N 9.660  10.641 24.317 -2.786 -0.415 0.195  C5  A1BOB 3  
A1BOB C6  C3  C 0 1 N N N N N N 9.835  12.141 24.250 -1.468 -1.141 0.270  C6  A1BOB 4  
A1BOB C7  C4  C 0 1 N N N N N N 9.505  12.654 22.862 -0.355 -0.144 0.463  C7  A1BOB 5  
A1BOB C8  C5  C 0 1 N N N N N N 11.271 14.405 23.160 1.242  -2.000 0.474  C8  A1BOB 6  
A1BOB C10 C6  C 0 1 N N N N N N 12.486 14.769 20.995 3.502  -1.307 -0.332 C10 A1BOB 7  
A1BOB C13 C7  C 0 1 N N N N N N 10.061 14.177 21.026 2.018  0.392  0.740  C13 A1BOB 8  
A1BOB O1  O1  O 0 1 N N N N N N 10.853 15.699 18.601 5.352  0.553  0.073  O1  A1BOB 9  
A1BOB C12 C8  C 0 1 N N N N N N 11.211 14.538 18.823 4.258  1.045  -0.105 C12 A1BOB 10 
A1BOB N2  N2  N 0 1 N N N N N N 11.493 13.678 17.858 4.109  2.385  -0.079 N2  A1BOB 11 
A1BOB C11 C9  C 0 1 N N S N N N 11.367 14.023 20.245 3.064  0.160  -0.354 C11 A1BOB 12 
A1BOB C9  C10 C 0 1 N N N N N N 12.608 14.307 22.451 2.297  -2.205 -0.618 C9  A1BOB 13 
A1BOB O   O2  O 0 1 N N N N N N 8.613  12.148 22.203 -0.607 1.040  0.534  O   A1BOB 14 
A1BOB C1  C11 C 0 1 Y N N N N N 8.686  10.044 25.123 -3.239 0.113  -1.004 C1  A1BOB 15 
A1BOB C   C12 C 0 1 N N N N N N 7.803  10.843 26.049 -2.418 -0.031 -2.260 C   A1BOB 16 
A1BOB C3  C13 C 0 1 Y N N N N N 10.171 8.477  23.448 -4.781 0.409  1.217  C3  A1BOB 17 
A1BOB N   N3  N 0 1 Y N N N N N 9.238  7.885  24.201 -5.182 0.893  0.058  N   A1BOB 18 
A1BOB C2  C14 C 0 1 Y N N N N N 8.525  8.671  25.017 -4.453 0.773  -1.034 C2  A1BOB 19 
A1BOB H6  H1  H 0 1 N N N N N N 11.187 10.261 22.851 -3.254 -0.657 2.276  H6  A1BOB 20 
A1BOB H8  H2  H 0 1 N N N N N N 9.164  12.616 24.980 -1.483 -1.837 1.109  H8  A1BOB 21 
A1BOB H7  H3  H 0 1 N N N N N N 10.878 12.395 24.491 -1.305 -1.693 -0.656 H7  A1BOB 22 
A1BOB H10 H4  H 0 1 N N N N N N 10.986 15.463 23.253 1.635  -2.343 1.431  H10 A1BOB 23 
A1BOB H9  H5  H 0 1 N N N N N N 11.358 13.959 24.162 0.342  -2.562 0.223  H9  A1BOB 24 
A1BOB H13 H6  H 0 1 N N N N N N 12.265 15.847 20.982 4.265  -1.469 -1.094 H13 A1BOB 25 
A1BOB H14 H7  H 0 1 N N N N N N 13.442 14.584 20.482 3.911  -1.549 0.649  H14 A1BOB 26 
A1BOB H17 H8  H 0 1 N N N N N N 9.775  15.239 21.052 1.630  1.408  0.666  H17 A1BOB 27 
A1BOB H18 H9  H 0 1 N N N N N N 9.269  13.596 20.531 2.474  0.244  1.719  H18 A1BOB 28 
A1BOB H16 H10 H 0 1 N N N N N N 11.420 13.959 16.901 4.878  2.954  0.081  H16 A1BOB 29 
A1BOB H15 H11 H 0 1 N N N N N N 11.779 12.747 18.086 3.234  2.778  -0.221 H15 A1BOB 30 
A1BOB H   H12 H 0 1 N N N N N N 11.627 12.955 20.206 2.632  0.396  -1.326 H   A1BOB 31 
A1BOB H11 H13 H 0 1 N N N N N N 13.340 14.943 22.971 2.614  -3.248 -0.625 H11 A1BOB 32 
A1BOB H12 H14 H 0 1 N N N N N N 12.951 13.262 22.470 1.872  -1.947 -1.588 H12 A1BOB 33 
A1BOB H2  H15 H 0 1 N N N N N N 8.277  10.912 27.039 -1.744 0.821  -2.352 H2  A1BOB 34 
A1BOB H1  H16 H 0 1 N N N N N N 7.662  11.854 25.639 -1.836 -0.951 -2.210 H1  A1BOB 35 
A1BOB H3  H17 H 0 1 N N N N N N 6.826  10.346 26.144 -3.080 -0.065 -3.125 H3  A1BOB 36 
A1BOB H5  H18 H 0 1 N N N N N N 10.761 7.862  22.785 -5.401 0.534  2.092  H5  A1BOB 37 
A1BOB H4  H19 H 0 1 N N N N N N 7.773  8.204  25.635 -4.812 1.188  -1.964 H4  A1BOB 38 
# 
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 
A1BOB C   C1  SING N N 1  
A1BOB C1  C2  DOUB Y N 2  
A1BOB C2  N   SING Y N 3  
A1BOB N   C3  DOUB Y N 4  
A1BOB C3  C4  SING Y N 5  
A1BOB C4  C5  DOUB Y N 6  
A1BOB C1  C5  SING Y N 7  
A1BOB C5  C6  SING N N 8  
A1BOB C6  C7  SING N N 9  
A1BOB O   C7  DOUB N N 10 
A1BOB C7  N1  SING N N 11 
A1BOB N1  C8  SING N N 12 
A1BOB C8  C9  SING N N 13 
A1BOB C9  C10 SING N N 14 
A1BOB C10 C11 SING N N 15 
A1BOB C11 C12 SING N N 16 
A1BOB N2  C12 SING N N 17 
A1BOB C12 O1  DOUB N N 18 
A1BOB C13 C11 SING N N 19 
A1BOB N1  C13 SING N N 20 
A1BOB C4  H6  SING N N 21 
A1BOB C6  H8  SING N N 22 
A1BOB C6  H7  SING N N 23 
A1BOB C8  H10 SING N N 24 
A1BOB C8  H9  SING N N 25 
A1BOB C10 H13 SING N N 26 
A1BOB C10 H14 SING N N 27 
A1BOB C13 H17 SING N N 28 
A1BOB C13 H18 SING N N 29 
A1BOB N2  H16 SING N N 30 
A1BOB N2  H15 SING N N 31 
A1BOB C11 H   SING N N 32 
A1BOB C9  H11 SING N N 33 
A1BOB C9  H12 SING N N 34 
A1BOB C   H2  SING N N 35 
A1BOB C   H1  SING N N 36 
A1BOB C   H3  SING N N 37 
A1BOB C3  H5  SING N N 38 
A1BOB C2  H4  SING N N 39 
# 
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 
A1BOB SMILES           ACDLabs              14.52   "O=C(Cc1ccncc1C)N1CCCC(C1)C(N)=O"                                                                                             
A1BOB InChI            InChI                1.06    "InChI=1S/C14H19N3O2/c1-10-8-16-5-4-11(10)7-13(18)17-6-2-3-12(9-17)14(15)19/h4-5,8,12H,2-3,6-7,9H2,1H3,(H2,15,19)/t12-/m0/s1" 
A1BOB InChIKey         InChI                1.06    CGUHDJYKIPZZJZ-LBPRGKRZSA-N                                                                                                   
A1BOB SMILES_CANONICAL CACTVS               3.385   "Cc1cnccc1CC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                        
A1BOB SMILES           CACTVS               3.385   "Cc1cnccc1CC(=O)N2CCC[CH](C2)C(N)=O"                                                                                          
A1BOB SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cnccc1CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                        
A1BOB SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cnccc1CC(=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 
A1BOB "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(3-methylpyridin-4-yl)acetyl]piperidine-3-carboxamide"        
A1BOB "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(3-methylpyridin-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 
A1BOB "Create component" 2025-01-10 RCSB 
A1BOB "Initial release"  2025-02-26 RCSB 
# 
