data_A1BO9
# 
_chem_comp.id                                    A1BO9 
_chem_comp.name                                  "(3S)-1-[2-(2-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H20 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                        276.331 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BO9 
_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        7HYN 
_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 
A1BO9 N1  N1  N 0 1 N N N N N N 10.829 15.395 17.297 5.312  -1.440 0.738  N1  A1BO9 1  
A1BO9 C4  C1  C 0 1 Y N N N N N 5.832  12.856 25.027 -4.738 1.421  0.213  C4  A1BO9 2  
A1BO9 C5  C2  C 0 1 Y N N N N N 6.650  13.655 24.243 -3.381 1.525  0.454  C5  A1BO9 3  
A1BO9 C6  C3  C 0 1 Y N N N N N 7.619  13.084 23.423 -2.581 0.400  0.402  C6  A1BO9 4  
A1BO9 C7  C4  C 0 1 N N N N N N 8.623  13.916 22.676 -1.102 0.513  0.665  C7  A1BO9 5  
A1BO9 C8  C5  C 0 1 N N N N N N 8.368  15.410 22.587 -0.357 0.657  -0.664 C8  A1BO9 6  
A1BO9 C10 C6  C 0 1 N N S N N N 10.630 16.025 19.635 3.191  -0.227 0.357  C10 A1BO9 7  
A1BO9 C13 C7  C 0 1 N N N N N N 11.830 16.763 21.755 3.038  2.240  0.088  C13 A1BO9 8  
A1BO9 O2  O1  O 0 1 N N N N N N 10.678 16.291 23.766 0.851  2.940  -0.328 O2  A1BO9 9  
A1BO9 C14 C8  C 0 1 N N N N N N 10.632 16.299 22.544 1.593  1.986  -0.229 C14 A1BO9 10 
A1BO9 C12 C9  C 0 1 N N N N N N 11.582 17.058 20.279 3.872  1.003  -0.255 C12 A1BO9 11 
A1BO9 C11 C10 C 0 1 N N N N N N 10.427 16.331 18.160 4.080  -1.432 0.193  C11 A1BO9 12 
A1BO9 O1  O2  O 0 1 N N N N N N 9.930  17.404 17.797 3.687  -2.395 -0.431 O1  A1BO9 13 
A1BO9 C9  C11 C 0 1 N N N N N N 9.304  16.104 20.405 1.864  -0.462 -0.366 C9  A1BO9 14 
A1BO9 N   N2  N 0 1 N N N N N N 9.495  16.001 21.858 1.081  0.767  -0.408 N   A1BO9 15 
A1BO9 C1  C12 C 0 1 Y N N N N N 7.708  11.696 23.371 -3.141 -0.835 0.107  C1  A1BO9 16 
A1BO9 O   O3  O 0 1 N N N N N N 8.646  11.226 22.499 -2.356 -1.943 0.050  O   A1BO9 17 
A1BO9 C   C13 C 0 1 N N N N N N 8.883  9.810  22.458 -3.000 -3.179 -0.265 C   A1BO9 18 
A1BO9 C3  C14 C 0 1 Y N N N N N 5.957  11.481 24.987 -5.300 0.191  -0.075 C3  A1BO9 19 
A1BO9 C2  C15 C 0 1 Y N N N N N 6.886  10.892 24.142 -4.504 -0.936 -0.134 C2  A1BO9 20 
A1BO9 H15 H1  H 0 1 N N N N N N 10.733 15.548 16.313 5.627  -0.669 1.237  H15 A1BO9 21 
A1BO9 H14 H2  H 0 1 N N N N N N 11.226 14.541 17.634 5.884  -2.217 0.636  H14 A1BO9 22 
A1BO9 H6  H3  H 0 1 N N N N N N 5.094  13.310 25.672 -5.362 2.302  0.254  H6  A1BO9 23 
A1BO9 H7  H4  H 0 1 N N N N N N 6.534  14.728 24.269 -2.945 2.486  0.683  H7  A1BO9 24 
A1BO9 H8  H5  H 0 1 N N N N N N 9.597  13.777 23.167 -0.909 1.388  1.286  H8  A1BO9 25 
A1BO9 H9  H6  H 0 1 N N N N N N 8.672  13.528 21.648 -0.754 -0.383 1.180  H9  A1BO9 26 
A1BO9 H11 H7  H 0 1 N N N N N N 7.429  15.600 22.047 -0.550 -0.218 -1.285 H11 A1BO9 27 
A1BO9 H10 H8  H 0 1 N N N N N N 8.304  15.842 23.597 -0.704 1.552  -1.180 H10 A1BO9 28 
A1BO9 H   H9  H 0 1 N N N N N N 11.058 15.018 19.747 3.004  -0.052 1.416  H   A1BO9 29 
A1BO9 H19 H10 H 0 1 N N N N N N 12.599 15.979 21.817 3.393  3.089  -0.495 H19 A1BO9 30 
A1BO9 H18 H11 H 0 1 N N N N N N 12.206 17.684 22.224 3.142  2.461  1.151  H18 A1BO9 31 
A1BO9 H17 H12 H 0 1 N N N N N N 12.544 17.036 19.746 4.875  1.110  0.157  H17 A1BO9 32 
A1BO9 H16 H13 H 0 1 N N N N N N 11.135 18.059 20.187 3.931  0.889  -1.338 H16 A1BO9 33 
A1BO9 H13 H14 H 0 1 N N N N N N 8.654  15.281 20.075 2.062  -0.798 -1.383 H13 A1BO9 34 
A1BO9 H12 H15 H 0 1 N N N N N N 8.821  17.066 20.179 1.296  -1.228 0.163  H12 A1BO9 35 
A1BO9 H2  H16 H 0 1 N N N N N N 9.661  9.589  21.712 -2.261 -3.980 -0.279 H2  A1BO9 36 
A1BO9 H1  H17 H 0 1 N N N N N N 9.217  9.465  23.448 -3.757 -3.396 0.488  H1  A1BO9 37 
A1BO9 H3  H18 H 0 1 N N N N N N 7.953  9.291  22.183 -3.472 -3.104 -1.244 H3  A1BO9 38 
A1BO9 H5  H19 H 0 1 N N N N N N 5.331  10.864 25.614 -6.361 0.113  -0.262 H5  A1BO9 39 
A1BO9 H4  H20 H 0 1 N N N N N N 6.967  9.817  24.086 -4.942 -1.896 -0.364 H4  A1BO9 40 
# 
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 
A1BO9 C   O   SING N N 1  
A1BO9 O   C1  SING N N 2  
A1BO9 C1  C2  DOUB Y N 3  
A1BO9 C2  C3  SING Y N 4  
A1BO9 C3  C4  DOUB Y N 5  
A1BO9 C4  C5  SING Y N 6  
A1BO9 C5  C6  DOUB Y N 7  
A1BO9 C1  C6  SING Y N 8  
A1BO9 C6  C7  SING N N 9  
A1BO9 C7  C8  SING N N 10 
A1BO9 C8  N   SING N N 11 
A1BO9 N   C9  SING N N 12 
A1BO9 C9  C10 SING N N 13 
A1BO9 C11 C10 SING N N 14 
A1BO9 N1  C11 SING N N 15 
A1BO9 O1  C11 DOUB N N 16 
A1BO9 C10 C12 SING N N 17 
A1BO9 C12 C13 SING N N 18 
A1BO9 C13 C14 SING N N 19 
A1BO9 N   C14 SING N N 20 
A1BO9 C14 O2  DOUB N N 21 
A1BO9 N1  H15 SING N N 22 
A1BO9 N1  H14 SING N N 23 
A1BO9 C4  H6  SING N N 24 
A1BO9 C5  H7  SING N N 25 
A1BO9 C7  H8  SING N N 26 
A1BO9 C7  H9  SING N N 27 
A1BO9 C8  H11 SING N N 28 
A1BO9 C8  H10 SING N N 29 
A1BO9 C10 H   SING N N 30 
A1BO9 C13 H19 SING N N 31 
A1BO9 C13 H18 SING N N 32 
A1BO9 C12 H17 SING N N 33 
A1BO9 C12 H16 SING N N 34 
A1BO9 C9  H13 SING N N 35 
A1BO9 C9  H12 SING N N 36 
A1BO9 C   H2  SING N N 37 
A1BO9 C   H1  SING N N 38 
A1BO9 C   H3  SING N N 39 
A1BO9 C3  H5  SING N N 40 
A1BO9 C2  H4  SING N N 41 
# 
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 
A1BO9 SMILES           ACDLabs              14.52   "NC(=O)C1CCC(=O)N(CCc2ccccc2OC)C1"                                                                                        
A1BO9 InChI            InChI                1.06    "InChI=1S/C15H20N2O3/c1-20-13-5-3-2-4-11(13)8-9-17-10-12(15(16)19)6-7-14(17)18/h2-5,12H,6-10H2,1H3,(H2,16,19)/t12-/m0/s1" 
A1BO9 InChIKey         InChI                1.06    LXGPKCNTFLTCMR-LBPRGKRZSA-N                                                                                               
A1BO9 SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1CCN2C[C@H](CCC2=O)C(N)=O"                                                                                      
A1BO9 SMILES           CACTVS               3.385   "COc1ccccc1CCN2C[CH](CCC2=O)C(N)=O"                                                                                       
A1BO9 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CCN2C[C@H](CCC2=O)C(=O)N"                                                                                      
A1BO9 SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CCN2CC(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 
A1BO9 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[2-(2-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide"               
A1BO9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2-methoxyphenyl)ethyl]-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 
A1BO9 "Create component" 2025-01-10 RCSB 
A1BO9 "Initial release"  2025-02-26 RCSB 
# 
