data_A1BOG
# 
_chem_comp.id                                    A1BOG 
_chem_comp.name                                  "(3S)-1-[(3-chloropyridin-4-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 Cl 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                        281.738 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BOG 
_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        7HZ3 
_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 
A1BOG N1  N1  N  0 1 N N N N N N 10.194 13.699 22.529 1.114  0.570  -0.118 N1  A1BOG 1  
A1BOG C4  C1  C  0 1 N N N N N N 11.189 14.471 23.294 1.431  1.979  0.151  C4  A1BOG 2  
A1BOG C5  C2  C  0 1 N N N N N N 9.484  12.653 23.010 -0.139 0.103  0.050  C5  A1BOG 3  
A1BOG C6  C3  C  0 1 N N N N N N 9.918  12.127 24.368 -1.231 1.030  0.518  C6  A1BOG 4  
A1BOG C7  C4  C  0 1 Y N N N N N 9.051  11.009 24.904 -2.526 0.267  0.624  C7  A1BOG 5  
A1BOG C8  C5  C  0 1 Y N N N N N 8.135  11.249 25.923 -2.983 -0.190 1.850  C8  A1BOG 6  
A1BOG C10 C6  C  0 1 Y N N N N N 8.465  8.684  25.110 -4.476 -0.694 -0.367 C10 A1BOG 7  
A1BOG CL  CL1 CL 0 0 N N N N N N 10.330 9.281  23.252 -2.775 0.563  -2.065 CL  A1BOG 8  
A1BOG C11 C7  C  0 1 Y N N N N N 9.202  9.687  24.504 -3.293 0.009  -0.504 C11 A1BOG 9  
A1BOG N2  N2  N  0 1 Y N N N N N 7.584  8.921  26.089 -4.876 -1.118 0.816  N2  A1BOG 10 
A1BOG C9  C8  C  0 1 Y N N N N N 7.437  10.193 26.476 -4.175 -0.887 1.909  C9  A1BOG 11 
A1BOG O1  O1  O  0 1 N N N N N N 8.546  12.165 22.393 -0.388 -1.062 -0.176 O1  A1BOG 12 
A1BOG C3  C9  C  0 1 N N N N N N 12.551 14.406 22.621 2.606  2.041  1.132  C3  A1BOG 13 
A1BOG C2  C10 C  0 1 N N N N N N 12.458 14.823 21.148 3.777  1.230  0.572  C2  A1BOG 14 
A1BOG C12 C11 C  0 1 N N N N N N 10.029 14.180 21.154 2.188  -0.320 -0.581 C12 A1BOG 15 
A1BOG C1  C12 C  0 1 N N S N N N 11.354 14.064 20.390 3.356  -0.234 0.414  C1  A1BOG 16 
A1BOG C   C13 C  0 1 N N N N N N 11.232 14.550 18.954 4.519  -1.038 -0.108 C   A1BOG 17 
A1BOG O   O2  O  0 1 N N N N N N 10.919 15.716 18.696 5.580  -0.495 -0.331 O   A1BOG 18 
A1BOG N   N3  N  0 1 N N N N N N 11.476 13.654 18.017 4.380  -2.360 -0.325 N   A1BOG 19 
A1BOG H7  H1  H  0 1 N N N N N N 11.267 14.054 24.309 1.705  2.476  -0.779 H7  A1BOG 20 
A1BOG H8  H2  H  0 1 N N N N N N 10.865 15.520 23.353 0.562  2.472  0.587  H8  A1BOG 21 
A1BOG H10 H3  H  0 1 N N N N N N 10.949 11.753 24.280 -0.969 1.437  1.495  H10 A1BOG 22 
A1BOG H9  H4  H  0 1 N N N N N N 9.890  12.960 25.086 -1.347 1.845  -0.196 H9  A1BOG 23 
A1BOG H11 H5  H  0 1 N N N N N N 7.971  12.255 26.280 -2.414 -0.004 2.749  H11 A1BOG 24 
A1BOG H13 H6  H  0 1 N N N N N N 8.607  7.666  24.778 -5.079 -0.899 -1.240 H13 A1BOG 25 
A1BOG H12 H7  H  0 1 N N N N N N 6.732  10.407 27.266 -4.538 -1.246 2.861  H12 A1BOG 26 
A1BOG H6  H8  H  0 1 N N N N N N 12.932 13.376 22.680 2.914  3.078  1.266  H6  A1BOG 27 
A1BOG H5  H9  H  0 1 N N N N N N 13.243 15.083 23.143 2.301  1.625  2.092  H5  A1BOG 28 
A1BOG H4  H10 H  0 1 N N N N N N 13.424 14.620 20.662 4.065  1.631  -0.400 H4  A1BOG 29 
A1BOG H3  H11 H  0 1 N N N N N N 12.243 15.901 21.099 4.623  1.292  1.256  H3  A1BOG 30 
A1BOG H15 H12 H  0 1 N N N N N N 9.263  13.575 20.647 1.820  -1.345 -0.625 H15 A1BOG 31 
A1BOG H14 H13 H  0 1 N N N N N N 9.711  15.233 21.173 2.521  -0.008 -1.570 H14 A1BOG 32 
A1BOG H   H14 H  0 1 N N N N N N 11.635 13.001 20.365 3.044  -0.629 1.381  H   A1BOG 33 
A1BOG H1  H15 H  0 1 N N N N N N 11.410 13.909 17.052 3.532  -2.795 -0.147 H1  A1BOG 34 
A1BOG H2  H16 H  0 1 N N N N N N 11.727 12.720 18.271 5.129  -2.878 -0.661 H2  A1BOG 35 
# 
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 
A1BOG N   C   SING N N 1  
A1BOG O   C   DOUB N N 2  
A1BOG C   C1  SING N N 3  
A1BOG C1  C2  SING N N 4  
A1BOG C2  C3  SING N N 5  
A1BOG C3  C4  SING N N 6  
A1BOG C4  N1  SING N N 7  
A1BOG N1  C5  SING N N 8  
A1BOG O1  C5  DOUB N N 9  
A1BOG C5  C6  SING N N 10 
A1BOG C6  C7  SING N N 11 
A1BOG C7  C8  DOUB Y N 12 
A1BOG C8  C9  SING Y N 13 
A1BOG C9  N2  DOUB Y N 14 
A1BOG N2  C10 SING Y N 15 
A1BOG C10 C11 DOUB Y N 16 
A1BOG C7  C11 SING Y N 17 
A1BOG C11 CL  SING N N 18 
A1BOG C12 N1  SING N N 19 
A1BOG C1  C12 SING N N 20 
A1BOG C4  H7  SING N N 21 
A1BOG C4  H8  SING N N 22 
A1BOG C6  H10 SING N N 23 
A1BOG C6  H9  SING N N 24 
A1BOG C8  H11 SING N N 25 
A1BOG C10 H13 SING N N 26 
A1BOG C9  H12 SING N N 27 
A1BOG C3  H6  SING N N 28 
A1BOG C3  H5  SING N N 29 
A1BOG C2  H4  SING N N 30 
A1BOG C2  H3  SING N N 31 
A1BOG C12 H15 SING N N 32 
A1BOG C12 H14 SING N N 33 
A1BOG C1  H   SING N N 34 
A1BOG N   H1  SING N N 35 
A1BOG N   H2  SING N N 36 
# 
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 
A1BOG SMILES           ACDLabs              14.52   "O=C(Cc1ccncc1Cl)N1CCCC(C1)C(N)=O"                                                                                          
A1BOG InChI            InChI                1.06    "InChI=1S/C13H16ClN3O2/c14-11-7-16-4-3-9(11)6-12(18)17-5-1-2-10(8-17)13(15)19/h3-4,7,10H,1-2,5-6,8H2,(H2,15,19)/t10-/m0/s1" 
A1BOG InChIKey         InChI                1.06    KLQSXSCJLXMZBZ-JTQLQIEISA-N                                                                                                 
A1BOG SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccncc2Cl"                                                                                      
A1BOG SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2ccncc2Cl"                                                                                       
A1BOG SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cncc(c1CC(=O)N2CCC[C@@H](C2)C(=O)N)Cl"                                                                                   
A1BOG SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cncc(c1CC(=O)N2CCCC(C2)C(=O)N)Cl"                                                                                        
# 
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 
A1BOG "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(3-chloropyridin-4-yl)acetyl]piperidine-3-carboxamide"           
A1BOG "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(3-chloranylpyridin-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 
A1BOG "Create component" 2025-01-10 RCSB 
A1BOG "Initial release"  2025-02-26 RCSB 
# 
