data_A1BOT
# 
_chem_comp.id                                    A1BOT 
_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                     2025-01-10 
_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                     A1BOT 
_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        7HUY 
_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 
A1BOT N1  N1  N 0 1 N N N N N N 10.218 14.028 22.514 1.142  0.892  -0.051 N1  A1BOT 1  
A1BOT C4  C1  C 0 1 Y N N N N N 7.954  11.553 25.846 -3.300 1.425  -0.945 C4  A1BOT 2  
A1BOT C5  C2  C 0 1 Y N N N N N 8.923  11.400 24.877 -2.581 0.692  -0.023 C5  A1BOT 3  
A1BOT C6  C3  C 0 1 N N N N N N 9.790  12.546 24.405 -1.254 1.194  0.485  C6  A1BOT 4  
A1BOT C7  C4  C 0 1 N N N N N N 9.446  13.034 23.007 -0.141 0.585  -0.328 C7  A1BOT 5  
A1BOT C8  C5  C 0 1 N N N N N N 11.265 14.733 23.274 1.471  1.820  1.040  C8  A1BOT 6  
A1BOT C10 C6  C 0 1 N N N N N N 12.336 15.317 21.075 3.678  0.659  1.179  C10 A1BOT 7  
A1BOT C13 C7  C 0 1 N N N N N N 9.979  14.558 21.167 2.238  0.301  -0.831 C13 A1BOT 8  
A1BOT O2  O1  O 0 1 N N N N N N 10.678 16.114 18.646 5.530  -0.436 -0.374 O2  A1BOT 9  
A1BOT C12 C8  C 0 1 N N N N N N 11.099 14.983 18.899 4.423  -0.859 -0.636 C12 A1BOT 10 
A1BOT N2  N2  N 0 1 N N N N N N 11.421 14.111 17.954 4.265  -1.771 -1.615 N2  A1BOT 11 
A1BOT C11 C9  C 0 1 N N S N N N 11.262 14.507 20.334 3.226  -0.363 0.133  C11 A1BOT 12 
A1BOT C9  C10 C 0 1 N N N N N N 12.568 14.798 22.498 2.467  1.138  1.983  C9  A1BOT 13 
A1BOT O1  O2  O 0 1 N N N N N N 8.503  12.576 22.380 -0.400 -0.182 -1.231 O1  A1BOT 14 
A1BOT C1  C11 C 0 1 Y N N N N N 9.115  10.103 24.397 -3.098 -0.519 0.431  C1  A1BOT 15 
A1BOT O   O3  O 0 1 N N N N N N 10.164 9.959  23.528 -2.421 -1.269 1.337  O   A1BOT 16 
A1BOT C   C12 C 0 1 N N N N N N 10.377 8.681  22.926 -3.027 -2.497 1.746  C   A1BOT 17 
A1BOT N   N3  N 0 1 Y N N N N N 7.190  10.572 26.331 -4.465 0.994  -1.390 N   A1BOT 18 
A1BOT C3  C13 C 0 1 Y N N N N N 7.386  9.352  25.833 -4.990 -0.144 -0.980 C3  A1BOT 19 
A1BOT C2  C14 C 0 1 Y N N N N N 8.334  9.061  24.870 -4.327 -0.941 -0.069 C2  A1BOT 20 
A1BOT H6  H1  H 0 1 N N N N N N 7.801  12.545 26.244 -2.906 2.365  -1.302 H6  A1BOT 21 
A1BOT H7  H2  H 0 1 N N N N N N 9.669  13.385 25.106 -1.218 2.280  0.394  H7  A1BOT 22 
A1BOT H8  H3  H 0 1 N N N N N N 10.838 12.213 24.409 -1.136 0.913  1.531  H8  A1BOT 23 
A1BOT H10 H4  H 0 1 N N N N N N 10.924 15.757 23.486 1.917  2.725  0.628  H10 A1BOT 24 
A1BOT H9  H5  H 0 1 N N N N N N 11.439 14.201 24.221 0.564  2.075  1.589  H9  A1BOT 25 
A1BOT H13 H6  H 0 1 N N N N N N 12.014 16.368 21.128 4.400  0.196  1.851  H13 A1BOT 26 
A1BOT H14 H7  H 0 1 N N N N N N 13.280 15.251 20.515 4.141  1.509  0.679  H14 A1BOT 27 
A1BOT H17 H8  H 0 1 N N N N N N 9.639  15.601 21.244 1.838  -0.446 -1.516 H17 A1BOT 28 
A1BOT H18 H9  H 0 1 N N N N N N 9.203  13.955 20.673 2.747  1.082  -1.395 H18 A1BOT 29 
A1BOT H16 H10 H 0 1 N N N N N N 11.326 14.360 16.990 5.035  -2.090 -2.111 H16 A1BOT 30 
A1BOT H15 H11 H 0 1 N N N N N N 11.759 13.204 18.205 3.380  -2.109 -1.825 H15 A1BOT 31 
A1BOT H   H12 H 0 1 N N N N N N 11.598 13.460 20.304 2.740  -1.202 0.631  H   A1BOT 32 
A1BOT H11 H13 H 0 1 N N N N N N 13.263 15.474 23.018 2.793  1.849  2.743  H11 A1BOT 33 
A1BOT H12 H14 H 0 1 N N N N N N 13.006 13.790 22.446 1.989  0.285  2.463  H12 A1BOT 34 
A1BOT H2  H15 H 0 1 N N N N N N 11.251 8.730  22.260 -3.995 -2.289 2.202  H2  A1BOT 35 
A1BOT H1  H16 H 0 1 N N N N N N 10.556 7.931  23.711 -3.165 -3.141 0.878  H1  A1BOT 36 
A1BOT H3  H17 H 0 1 N N N N N N 9.488  8.397  22.344 -2.384 -2.996 2.470  H3  A1BOT 37 
A1BOT H5  H18 H 0 1 N N N N N N 6.770  8.545  26.202 -5.946 -0.461 -1.369 H5  A1BOT 38 
A1BOT H4  H19 H 0 1 N N N N N N 8.462  8.055  24.499 -4.761 -1.874 0.260  H4  A1BOT 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 
A1BOT C   O   SING N N 1  
A1BOT O   C1  SING N N 2  
A1BOT C1  C2  DOUB Y N 3  
A1BOT C2  C3  SING Y N 4  
A1BOT C3  N   DOUB Y N 5  
A1BOT N   C4  SING Y N 6  
A1BOT C4  C5  DOUB Y N 7  
A1BOT C1  C5  SING Y N 8  
A1BOT C5  C6  SING N N 9  
A1BOT C6  C7  SING N N 10 
A1BOT O1  C7  DOUB N N 11 
A1BOT C7  N1  SING N N 12 
A1BOT N1  C8  SING N N 13 
A1BOT C8  C9  SING N N 14 
A1BOT C9  C10 SING N N 15 
A1BOT C10 C11 SING N N 16 
A1BOT C11 C12 SING N N 17 
A1BOT N2  C12 SING N N 18 
A1BOT C12 O2  DOUB N N 19 
A1BOT C13 C11 SING N N 20 
A1BOT N1  C13 SING N N 21 
A1BOT C4  H6  SING N N 22 
A1BOT C6  H7  SING N N 23 
A1BOT C6  H8  SING N N 24 
A1BOT C8  H10 SING N N 25 
A1BOT C8  H9  SING N N 26 
A1BOT C10 H13 SING N N 27 
A1BOT C10 H14 SING N N 28 
A1BOT C13 H17 SING N N 29 
A1BOT C13 H18 SING N N 30 
A1BOT N2  H16 SING N N 31 
A1BOT N2  H15 SING N N 32 
A1BOT C11 H   SING N N 33 
A1BOT C9  H11 SING N N 34 
A1BOT C9  H12 SING N N 35 
A1BOT C   H2  SING N N 36 
A1BOT C   H1  SING N N 37 
A1BOT C   H3  SING N N 38 
A1BOT C3  H5  SING N N 39 
A1BOT 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 
A1BOT SMILES           ACDLabs              14.52   "O=C(Cc1cnccc1OC)N1CCCC(C1)C(N)=O"                                                                                               
A1BOT 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" 
A1BOT InChIKey         InChI                1.06    ZKUXUDCBALXGFV-JTQLQIEISA-N                                                                                                      
A1BOT SMILES_CANONICAL CACTVS               3.385   "COc1ccncc1CC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                          
A1BOT SMILES           CACTVS               3.385   "COc1ccncc1CC(=O)N2CCC[CH](C2)C(N)=O"                                                                                            
A1BOT SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccncc1CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                          
A1BOT 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 
A1BOT "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(4-methoxypyridin-3-yl)acetyl]piperidine-3-carboxamide"        
A1BOT "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-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 
A1BOT "Create component" 2025-01-10 RCSB 
A1BOT "Initial release"  2025-02-26 RCSB 
# 
