data_A1D7O
# 
_chem_comp.id                                    A1D7O 
_chem_comp.name                                  "(4~{R})-4-methyl-1-(phenylmethyl)piperidin-3-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H17 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-06 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        203.280 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D7O 
_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        8YXY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D7O CAD C1  C 0 1 N N N N N N 8.644  8.002  24.953 -1.742 1.640  -0.108 CAD A1D7O 1  
A1D7O CAA C2  C 0 1 N N N N N N 9.725  7.511  24.057 -2.842 1.133  0.828  CAA A1D7O 2  
A1D7O CAN C3  C 0 1 N N R N N N 10.830 8.522  24.083 -3.250 -0.283 0.403  CAN A1D7O 3  
A1D7O CAO C4  C 0 1 N N N N N N 12.003 8.039  23.225 -3.938 -0.235 -0.963 CAO A1D7O 4  
A1D7O C   C5  C 0 1 N N N N N N 10.309 9.746  23.646 -1.997 -1.128 0.316  C   A1D7O 5  
A1D7O O   O1  O 0 1 N N N N N N 11.063 10.672 23.394 -1.939 -2.211 0.848  O   A1D7O 6  
A1D7O CA  C6  C 0 1 N N N N N N 8.940  9.916  23.445 -0.820 -0.575 -0.456 CA  A1D7O 7  
A1D7O N   N1  N 0 1 N N N N N N 8.052  9.239  24.415 -0.552 0.790  0.017  N   A1D7O 8  
A1D7O CAG C7  C 0 1 N N N N N N 6.651  9.248  23.900 0.590  1.379  -0.695 CAG A1D7O 9  
A1D7O CAH C8  C 0 1 Y N N N N N 6.091  8.145  23.246 1.846  0.625  -0.342 CAH A1D7O 10 
A1D7O CAI C9  C 0 1 Y N N N N N 5.327  8.436  22.110 2.608  1.019  0.742  CAI A1D7O 11 
A1D7O CAJ C10 C 0 1 Y N N N N N 4.715  7.399  21.425 3.757  0.324  1.068  CAJ A1D7O 12 
A1D7O CAK C11 C 0 1 Y N N N N N 4.841  6.072  21.843 4.144  -0.766 0.311  CAK A1D7O 13 
A1D7O CAL C12 C 0 1 Y N N N N N 5.579  5.760  22.973 3.382  -1.161 -0.772 CAL A1D7O 14 
A1D7O CAM C13 C 0 1 Y N N N N N 6.194  6.801  23.671 2.233  -0.465 -1.099 CAM A1D7O 15 
A1D7O H1  H1  H 0 1 N N N N N N 7.863  7.232  25.034 -2.101 1.611  -1.137 H1  A1D7O 16 
A1D7O H2  H2  H 0 1 N N N N N N 9.064  8.205  25.949 -1.485 2.665  0.157  H2  A1D7O 17 
A1D7O H3  H3  H 0 1 N N N N N N 9.341  7.401  23.032 -2.468 1.113  1.852  H3  A1D7O 18 
A1D7O H4  H4  H 0 1 N N N N N N 10.097 6.540  24.415 -3.706 1.795  0.766  H4  A1D7O 19 
A1D7O H5  H5  H 0 1 N N N N N N 11.186 8.620  25.119 -3.930 -0.707 1.143  H5  A1D7O 20 
A1D7O H6  H6  H 0 1 N N N N N N 12.370 7.077  23.613 -3.251 0.179  -1.701 H6  A1D7O 21 
A1D7O H7  H7  H 0 1 N N N N N N 11.668 7.911  22.185 -4.226 -1.243 -1.260 H7  A1D7O 22 
A1D7O H8  H8  H 0 1 N N N N N N 12.813 8.782  23.260 -4.826 0.394  -0.900 H8  A1D7O 23 
A1D7O H9  H9  H 0 1 N N N N N N 8.725  10.994 23.488 0.057  -1.201 -0.285 H9  A1D7O 24 
A1D7O H10 H10 H 0 1 N N N N N N 8.697  9.533  22.443 -1.056 -0.555 -1.520 H10 A1D7O 25 
A1D7O H12 H12 H 0 1 N N N N N N 6.589  10.088 23.193 0.419  1.318  -1.770 H12 A1D7O 26 
A1D7O H13 H13 H 0 1 N N N N N N 6.006  9.451  24.768 0.700  2.424  -0.404 H13 A1D7O 27 
A1D7O H14 H14 H 0 1 N N N N N N 5.216  9.456  21.772 2.305  1.871  1.333  H14 A1D7O 28 
A1D7O H15 H15 H 0 1 N N N N N N 4.127  7.622  20.547 4.353  0.632  1.915  H15 A1D7O 29 
A1D7O H16 H16 H 0 1 N N N N N N 4.360  5.285  21.282 5.042  -1.309 0.566  H16 A1D7O 30 
A1D7O H17 H17 H 0 1 N N N N N N 5.676  4.737  23.306 3.684  -2.013 -1.363 H17 A1D7O 31 
A1D7O H18 H18 H 0 1 N N N N N N 6.764  6.573  24.560 1.635  -0.776 -1.943 H18 A1D7O 32 
# 
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 
A1D7O CAJ CAK DOUB Y N 1  
A1D7O CAJ CAI SING Y N 2  
A1D7O CAK CAL SING Y N 3  
A1D7O CAI CAH DOUB Y N 4  
A1D7O CAL CAM DOUB Y N 5  
A1D7O CAO CAN SING N N 6  
A1D7O CAH CAM SING Y N 7  
A1D7O CAH CAG SING N N 8  
A1D7O O   C   DOUB N N 9  
A1D7O CA  C   SING N N 10 
A1D7O CA  N   SING N N 11 
A1D7O C   CAN SING N N 12 
A1D7O CAG N   SING N N 13 
A1D7O CAA CAN SING N N 14 
A1D7O CAA CAD SING N N 15 
A1D7O N   CAD SING N N 16 
A1D7O CAD H1  SING N N 17 
A1D7O CAD H2  SING N N 18 
A1D7O CAA H3  SING N N 19 
A1D7O CAA H4  SING N N 20 
A1D7O CAN H5  SING N N 21 
A1D7O CAO H6  SING N N 22 
A1D7O CAO H7  SING N N 23 
A1D7O CAO H8  SING N N 24 
A1D7O CA  H9  SING N N 25 
A1D7O CA  H10 SING N N 26 
A1D7O CAG H12 SING N N 27 
A1D7O CAG H13 SING N N 28 
A1D7O CAI H14 SING N N 29 
A1D7O CAJ H15 SING N N 30 
A1D7O CAK H16 SING N N 31 
A1D7O CAL H17 SING N N 32 
A1D7O CAM H18 SING N N 33 
# 
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 
A1D7O InChI            InChI                1.06  "InChI=1S/C13H17NO/c1-11-7-8-14(10-13(11)15)9-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3/t11-/m1/s1" 
A1D7O InChIKey         InChI                1.06  BSBVJNUGGBQEPO-LLVKDONJSA-N                                                                   
A1D7O SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1CCN(CC1=O)Cc2ccccc2"                                                                 
A1D7O SMILES           CACTVS               3.385 "C[CH]1CCN(CC1=O)Cc2ccccc2"                                                                   
A1D7O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CCN(CC1=O)Cc2ccccc2"                                                                 
A1D7O SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CCN(CC1=O)Cc2ccccc2"                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1D7O 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(4~{R})-4-methyl-1-(phenylmethyl)piperidin-3-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D7O "Create component" 2024-04-06 PDBC 
A1D7O "Initial release"  2025-07-09 RCSB 
# 
