data_A1BOE
# 
_chem_comp.id                                    A1BOE 
_chem_comp.name                                  "(3S)-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 N2 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                        262.304 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BOE 
_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        7HX2 
_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 
A1BOE N1  N1  N 0 1 N N N N N N 11.581 14.075 18.190 5.087  -0.358 0.627  N1  A1BOE 1  
A1BOE C4  C1  C 0 1 Y N N N N N 10.351 9.891  23.108 -2.701 -2.727 0.262  C4  A1BOE 2  
A1BOE C5  C2  C 0 1 Y N N N N N 10.442 11.257 22.922 -1.771 -2.143 -0.579 C5  A1BOE 3  
A1BOE C6  C3  C 0 1 Y N N N N N 9.606  12.137 23.613 -1.708 -0.768 -0.693 C6  A1BOE 4  
A1BOE C7  C4  C 0 1 N N N N N N 9.713  13.630 23.408 -0.695 -0.132 -1.610 C7  A1BOE 5  
A1BOE C8  C5  C 0 1 N N N N N N 10.681 13.881 21.145 1.557  -0.590 -0.615 C8  A1BOE 6  
A1BOE C10 C6  C 0 1 N N N N N N 11.209 15.108 18.944 3.882  -0.807 0.224  C10 A1BOE 7  
A1BOE C13 C7  C 0 1 N N N N N N 12.027 14.363 23.209 0.414  1.578  -0.345 C13 A1BOE 8  
A1BOE O2  O1  O 0 1 N N N N N N 12.182 14.248 24.416 -0.580 2.243  -0.549 O2  A1BOE 9  
A1BOE C12 C8  C 0 1 N N N N N N 13.137 14.924 22.351 1.538  2.199  0.434  C12 A1BOE 10 
A1BOE C11 C9  C 0 1 N N N N N N 12.925 14.940 20.828 2.477  1.108  0.953  C11 A1BOE 11 
A1BOE C9  C10 C 0 1 N N R N N N 11.441 14.999 20.442 2.821  0.170  -0.210 C9  A1BOE 12 
A1BOE O1  O2  O 0 1 N N N N N N 10.656 16.099 18.474 3.651  -1.998 0.212  O1  A1BOE 13 
A1BOE N   N2  N 0 1 N N N N N N 10.876 13.997 22.594 0.450  0.334  -0.824 N   A1BOE 14 
A1BOE C1  C11 C 0 1 Y N N N N N 8.684  11.597 24.515 -2.579 0.028  0.038  C1  A1BOE 15 
A1BOE O   O3  O 0 1 N N N N N N 7.944  12.518 25.216 -2.515 1.382  -0.068 O   A1BOE 16 
A1BOE C   C12 C 0 1 N N N N N N 6.933  12.029 26.106 -3.438 2.138  0.718  C   A1BOE 17 
A1BOE C3  C13 C 0 1 Y N N N N N 9.430  9.377  23.981 -3.573 -1.936 0.986  C3  A1BOE 18 
A1BOE C2  C14 C 0 1 Y N N N N N 8.593  10.221 24.691 -3.510 -0.560 0.881  C2  A1BOE 19 
A1BOE H13 H1  H 0 1 N N N N N N 11.412 14.089 17.204 5.272  0.594  0.637  H13 A1BOE 20 
A1BOE H12 H2  H 0 1 N N N N N N 12.029 13.285 18.609 5.769  -0.987 0.911  H12 A1BOE 21 
A1BOE H6  H3  H 0 1 N N N N N N 11.007 9.228  22.564 -2.748 -3.802 0.350  H6  A1BOE 22 
A1BOE H7  H4  H 0 1 N N N N N N 11.172 11.651 22.230 -1.093 -2.763 -1.148 H7  A1BOE 23 
A1BOE H9  H5  H 0 1 N N N N N N 8.802  13.984 22.904 -0.358 -0.865 -2.343 H9  A1BOE 24 
A1BOE H8  H6  H 0 1 N N N N N N 9.801  14.117 24.391 -1.151 0.713  -2.125 H8  A1BOE 25 
A1BOE H11 H7  H 0 1 N N N N N N 11.059 12.907 20.800 1.747  -1.139 -1.538 H11 A1BOE 26 
A1BOE H10 H8  H 0 1 N N N N N N 9.609  13.962 20.911 1.292  -1.294 0.174  H10 A1BOE 27 
A1BOE H17 H9  H 0 1 N N N N N N 14.040 14.328 22.551 2.094  2.879  -0.212 H17 A1BOE 28 
A1BOE H16 H10 H 0 1 N N N N N N 13.306 15.963 22.670 1.129  2.755  1.278  H16 A1BOE 29 
A1BOE H15 H11 H 0 1 N N N N N N 13.365 14.026 20.401 3.390  1.563  1.340  H15 A1BOE 30 
A1BOE H14 H12 H 0 1 N N N N N N 13.433 15.821 20.410 1.984  0.545  1.746  H14 A1BOE 31 
A1BOE H   H13 H 0 1 N N N N N N 11.060 15.936 20.873 3.184  0.752  -1.057 H   A1BOE 32 
A1BOE H3  H14 H 0 1 N N N N N N 6.429  12.878 26.592 -3.280 3.202  0.540  H3  A1BOE 33 
A1BOE H2  H15 H 0 1 N N N N N N 6.196  11.443 25.537 -4.457 1.870  0.440  H2  A1BOE 34 
A1BOE H1  H16 H 0 1 N N N N N N 7.397  11.391 26.872 -3.281 1.919  1.774  H1  A1BOE 35 
A1BOE H5  H17 H 0 1 N N N N N N 9.356  8.308  24.116 -4.299 -2.394 1.642  H5  A1BOE 36 
A1BOE H4  H18 H 0 1 N N N N N N 7.870  9.811  25.381 -4.189 0.058  1.451  H4  A1BOE 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 
A1BOE C   O   SING N N 1  
A1BOE O   C1  SING N N 2  
A1BOE C1  C2  DOUB Y N 3  
A1BOE C2  C3  SING Y N 4  
A1BOE C3  C4  DOUB Y N 5  
A1BOE C4  C5  SING Y N 6  
A1BOE C5  C6  DOUB Y N 7  
A1BOE C1  C6  SING Y N 8  
A1BOE C6  C7  SING N N 9  
A1BOE C7  N   SING N N 10 
A1BOE N   C8  SING N N 11 
A1BOE C8  C9  SING N N 12 
A1BOE C10 C9  SING N N 13 
A1BOE N1  C10 SING N N 14 
A1BOE O1  C10 DOUB N N 15 
A1BOE C9  C11 SING N N 16 
A1BOE C11 C12 SING N N 17 
A1BOE C12 C13 SING N N 18 
A1BOE N   C13 SING N N 19 
A1BOE C13 O2  DOUB N N 20 
A1BOE N1  H13 SING N N 21 
A1BOE N1  H12 SING N N 22 
A1BOE C4  H6  SING N N 23 
A1BOE C5  H7  SING N N 24 
A1BOE C7  H9  SING N N 25 
A1BOE C7  H8  SING N N 26 
A1BOE C8  H11 SING N N 27 
A1BOE C8  H10 SING N N 28 
A1BOE C12 H17 SING N N 29 
A1BOE C12 H16 SING N N 30 
A1BOE C11 H15 SING N N 31 
A1BOE C11 H14 SING N N 32 
A1BOE C9  H   SING N N 33 
A1BOE C   H3  SING N N 34 
A1BOE C   H2  SING N N 35 
A1BOE C   H1  SING N N 36 
A1BOE C3  H5  SING N N 37 
A1BOE 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 
A1BOE SMILES           ACDLabs              14.52   "NC(=O)C1CCC(=O)N(Cc2ccccc2OC)C1"                                                                                     
A1BOE InChI            InChI                1.06    "InChI=1S/C14H18N2O3/c1-19-12-5-3-2-4-10(12)8-16-9-11(14(15)18)6-7-13(16)17/h2-5,11H,6-9H2,1H3,(H2,15,18)/t11-/m0/s1" 
A1BOE InChIKey         InChI                1.06    PBLXCFVVIRAUAX-NSHDSACASA-N                                                                                           
A1BOE SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1CN2C[C@@H](CCC2=O)C(N)=O"                                                                                  
A1BOE SMILES           CACTVS               3.385   "COc1ccccc1CN2C[CH](CCC2=O)C(N)=O"                                                                                    
A1BOE SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CN2C[C@@H](CCC2=O)C(=O)N"                                                                                  
A1BOE SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CN2CC(CCC2=O)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 
A1BOE "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide"               
A1BOE "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R})-1-[(2-methoxyphenyl)methyl]-6-oxidanylidene-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 
A1BOE "Create component" 2025-01-10 RCSB 
A1BOE "Initial release"  2025-02-26 RCSB 
# 
