data_A1AA7
# 
_chem_comp.id                                    A1AA7 
_chem_comp.name                                  "1-(4-benzylpiperidin-1-yl)-2-methylpropan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H23 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-04 
_chem_comp.pdbx_modified_date                    2024-01-19 
_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                        245.360 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AA7 
_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        7GSB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AA7 C10  C1  C 0 1 N N N N N N 42.919 -14.396 -25.394 0.378  2.012  -0.633 C10  A1AA7 1  
A1AA7 C13  C2  C 0 1 Y N N N N N 40.893 -16.875 -24.081 -3.042 0.303  -0.457 C13  A1AA7 2  
A1AA7 C15  C3  C 0 1 Y N N N N N 39.785 -18.525 -25.528 -4.170 -1.800 -0.266 C15  A1AA7 3  
A1AA7 C17  C4  C 0 1 Y N N N N N 41.135 -19.290 -23.704 -4.974 0.103  0.943  C17  A1AA7 4  
A1AA7 C01  C5  C 0 1 N N N N N N 45.791 -16.026 -28.798 3.420  -1.886 -1.100 C01  A1AA7 5  
A1AA7 C02  C6  C 0 1 N N N N N N 46.574 -15.384 -27.623 3.704  -1.234 0.255  C02  A1AA7 6  
A1AA7 C03  C7  C 0 1 N N N N N N 48.090 -15.312 -27.951 5.199  -1.336 0.565  C03  A1AA7 7  
A1AA7 C04  C8  C 0 1 N N N N N N 46.216 -16.037 -26.224 3.298  0.216  0.210  C04  A1AA7 8  
A1AA7 C07  C9  C 0 1 N N N N N N 44.493 -16.610 -24.376 1.031  -0.443 0.855  C07  A1AA7 9  
A1AA7 C08  C10 C 0 1 N N N N N N 43.840 -15.624 -23.375 -0.170 -0.367 -0.093 C08  A1AA7 10 
A1AA7 C09  C11 C 0 1 N N N N N N 42.646 -14.790 -23.911 -0.708 1.066  -0.115 C09  A1AA7 11 
A1AA7 C11  C12 C 0 1 N N N N N N 43.656 -15.416 -26.276 1.585  1.962  0.308  C11  A1AA7 12 
A1AA7 C12  C13 C 0 1 N N N N N N 41.200 -15.407 -23.691 -1.929 1.139  -1.033 C12  A1AA7 13 
A1AA7 C14  C14 C 0 1 Y N N N N N 40.067 -17.201 -25.171 -3.149 -1.033 -0.795 C14  A1AA7 14 
A1AA7 C16  C15 C 0 1 Y N N N N N 40.318 -19.576 -24.790 -5.084 -1.231 0.601  C16  A1AA7 15 
A1AA7 C18  C16 C 0 1 Y N N N N N 41.406 -17.969 -23.366 -3.953 0.870  0.414  C18  A1AA7 16 
A1AA7 N06  N1  N 0 1 N N N N N N 44.871 -16.014 -25.675 2.019  0.566  0.449  N06  A1AA7 17 
A1AA7 O05  O1  O 0 1 N N N N N N 47.106 -16.580 -25.593 4.123  1.069  -0.041 O05  A1AA7 18 
A1AA7 H102 H1  H 0 0 N N N N N N 43.519 -13.474 -25.385 0.683  1.702  -1.633 H102 A1AA7 19 
A1AA7 H101 H2  H 0 0 N N N N N N 41.946 -14.195 -25.866 -0.013 3.029  -0.671 H101 A1AA7 20 
A1AA7 H151 H3  H 0 0 N N N N N N 39.152 -18.731 -26.379 -4.254 -2.844 -0.530 H151 A1AA7 21 
A1AA7 H171 H4  H 0 0 N N N N N N 41.560 -20.094 -23.122 -5.685 0.547  1.624  H171 A1AA7 22 
A1AA7 H013 H5  H 0 0 N N N N N N 44.721 -16.068 -28.547 3.988  -1.373 -1.876 H013 A1AA7 23 
A1AA7 H011 H6  H 0 0 N N N N N N 45.931 -15.421 -29.706 3.713  -2.935 -1.068 H011 A1AA7 24 
A1AA7 H012 H7  H 0 0 N N N N N N 46.166 -17.045 -28.975 2.355  -1.813 -1.322 H012 A1AA7 25 
A1AA7 H021 H8  H 0 0 N N N N N N 46.228 -14.342 -27.561 3.136  -1.747 1.031  H021 A1AA7 26 
A1AA7 H033 H9  H 0 0 N N N N N N 48.627 -14.855 -27.107 5.511  -2.379 0.512  H033 A1AA7 27 
A1AA7 H031 H10 H 0 0 N N N N N N 48.476 -16.327 -28.124 5.762  -0.750 -0.161 H031 A1AA7 28 
A1AA7 H032 H11 H 0 0 N N N N N N 48.241 -14.703 -28.855 5.389  -0.951 1.567  H032 A1AA7 29 
A1AA7 H072 H12 H 0 0 N N N N N N 43.780 -17.425 -24.568 0.704  -0.244 1.876  H072 A1AA7 30 
A1AA7 H071 H13 H 0 0 N N N N N N 45.401 -17.019 -23.910 1.476  -1.436 0.801  H071 A1AA7 31 
A1AA7 H081 H14 H 0 0 N N N N N N 43.481 -16.208 -22.515 0.140  -0.654 -1.097 H081 A1AA7 32 
A1AA7 H082 H15 H 0 0 N N N N N N 44.617 -14.921 -23.042 -0.951 -1.043 0.254  H082 A1AA7 33 
A1AA7 H091 H16 H 0 0 N N N N N N 42.655 -13.848 -23.343 -0.995 1.362  0.895  H091 A1AA7 34 
A1AA7 H111 H17 H 0 0 N N N N N N 43.952 -14.909 -27.206 2.398  2.557  -0.108 H111 A1AA7 35 
A1AA7 H112 H18 H 0 0 N N N N N N 42.956 -16.232 -26.509 1.304  2.358  1.285  H112 A1AA7 36 
A1AA7 H122 H19 H 0 0 N N N N N N 40.501 -14.778 -24.262 -1.664 0.760  -2.021 H122 A1AA7 37 
A1AA7 H121 H20 H 0 0 N N N N N N 40.981 -15.316 -22.617 -2.259 2.174  -1.118 H121 A1AA7 38 
A1AA7 H141 H21 H 0 0 N N N N N N 39.634 -16.401 -25.754 -2.435 -1.478 -1.472 H141 A1AA7 39 
A1AA7 H161 H22 H 0 0 N N N N N N 40.100 -20.599 -25.057 -5.882 -1.831 1.014  H161 A1AA7 40 
A1AA7 H181 H23 H 0 0 N N N N N N 42.041 -17.775 -22.514 -3.866 1.913  0.682  H181 A1AA7 41 
# 
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 
A1AA7 C01 C02  SING N N 1  
A1AA7 C03 C02  SING N N 2  
A1AA7 C02 C04  SING N N 3  
A1AA7 C11 N06  SING N N 4  
A1AA7 C11 C10  SING N N 5  
A1AA7 C04 N06  SING N N 6  
A1AA7 C04 O05  DOUB N N 7  
A1AA7 N06 C07  SING N N 8  
A1AA7 C15 C14  DOUB Y N 9  
A1AA7 C15 C16  SING Y N 10 
A1AA7 C10 C09  SING N N 11 
A1AA7 C14 C13  SING Y N 12 
A1AA7 C16 C17  DOUB Y N 13 
A1AA7 C07 C08  SING N N 14 
A1AA7 C13 C12  SING N N 15 
A1AA7 C13 C18  DOUB Y N 16 
A1AA7 C09 C12  SING N N 17 
A1AA7 C09 C08  SING N N 18 
A1AA7 C17 C18  SING Y N 19 
A1AA7 C10 H102 SING N N 20 
A1AA7 C10 H101 SING N N 21 
A1AA7 C15 H151 SING N N 22 
A1AA7 C17 H171 SING N N 23 
A1AA7 C01 H013 SING N N 24 
A1AA7 C01 H011 SING N N 25 
A1AA7 C01 H012 SING N N 26 
A1AA7 C02 H021 SING N N 27 
A1AA7 C03 H033 SING N N 28 
A1AA7 C03 H031 SING N N 29 
A1AA7 C03 H032 SING N N 30 
A1AA7 C07 H072 SING N N 31 
A1AA7 C07 H071 SING N N 32 
A1AA7 C08 H081 SING N N 33 
A1AA7 C08 H082 SING N N 34 
A1AA7 C09 H091 SING N N 35 
A1AA7 C11 H111 SING N N 36 
A1AA7 C11 H112 SING N N 37 
A1AA7 C12 H122 SING N N 38 
A1AA7 C12 H121 SING N N 39 
A1AA7 C14 H141 SING N N 40 
A1AA7 C16 H161 SING N N 41 
A1AA7 C18 H181 SING N N 42 
# 
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 
A1AA7 SMILES           ACDLabs              12.01 "O=C(C(C)C)N1CCC(Cc2ccccc2)CC1"                                                                  
A1AA7 InChI            InChI                1.06  "InChI=1S/C16H23NO/c1-13(2)16(18)17-10-8-15(9-11-17)12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3" 
A1AA7 InChIKey         InChI                1.06  VACPZZBFCLJGKU-UHFFFAOYSA-N                                                                      
A1AA7 SMILES_CANONICAL CACTVS               3.385 "CC(C)C(=O)N1CCC(CC1)Cc2ccccc2"                                                                  
A1AA7 SMILES           CACTVS               3.385 "CC(C)C(=O)N1CCC(CC1)Cc2ccccc2"                                                                  
A1AA7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C(=O)N1CCC(CC1)Cc2ccccc2"                                                                  
A1AA7 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(=O)N1CCC(CC1)Cc2ccccc2"                                                                  
# 
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 
A1AA7 "SYSTEMATIC NAME" ACDLabs              12.01 "1-(4-benzylpiperidin-1-yl)-2-methylpropan-1-one"         
A1AA7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-methyl-1-[4-(phenylmethyl)piperidin-1-yl]propan-1-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 
A1AA7 "Create component" 2024-01-04 RCSB 
A1AA7 "Initial release"  2024-01-24 RCSB 
# 
