data_UAK
#

_chem_comp.id                                   UAK
_chem_comp.name                                 "4-methyl-~{N}-[(1~{R})-1-phenylethyl]piperidine-1-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H22 N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-09
_chem_comp.pdbx_modified_date                   2022-02-18
_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                       246.348
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UAK
_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       7NGM
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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.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
UAK  C4   C1   C  0  1  N  N  N  -11.378  -27.223   1.867  -3.199   1.259   0.115  C4   UAK   1  
UAK  C14  C2   C  0  1  N  N  N  -12.049  -28.480   3.945  -1.966  -0.553  -1.147  C14  UAK   2  
UAK  C5   C3   C  0  1  N  N  N  -13.573  -28.302   1.901  -0.755   1.258  -0.029  C5   UAK   3  
UAK  C6   C4   C  0  1  N  N  R  -15.960  -28.851   2.123   1.680   1.233   0.069  C6   UAK   4  
UAK  C11  C5   C  0  1  Y  N  N  -17.082  -32.215  -0.339   4.644  -1.838   0.231  C11  UAK   5  
UAK  C7   C6   C  0  1  N  N  N  -16.833  -28.803   3.365   2.118   2.313  -0.922  C7   UAK   6  
UAK  C8   C7   C  0  1  Y  N  N  -16.339  -30.039   1.254   2.725   0.150   0.126  C8   UAK   7  
UAK  C9   C8   C  0  1  Y  N  N  -16.888  -29.863  -0.001   2.763  -0.827  -0.851  C9   UAK   8  
UAK  C10  C9   C  0  1  Y  N  N  -17.270  -30.941  -0.786   3.726  -1.817  -0.802  C10  UAK   9  
UAK  C12  C10  C  0  1  Y  N  N  -16.533  -32.415   0.914   4.599  -0.868   1.215  C12  UAK  10  
UAK  C13  C11  C  0  1  Y  N  N  -16.162  -31.333   1.706   3.640   0.126   1.163  C13  UAK  11  
UAK  N1   N1   N  0  1  N  N  N  -12.360  -28.083   2.545  -1.930   0.676  -0.342  N1   UAK  12  
UAK  N2   N2   N  0  1  N  N  N  -14.560  -28.848   2.579   0.404   0.659  -0.367  N2   UAK  13  
UAK  C3   C12  C  0  1  N  N  N   -9.938  -27.439   2.290  -3.999   0.181   0.852  C3   UAK  14  
UAK  C1   C13  C  0  1  N  N  N   -8.307  -27.342   4.207  -4.988  -2.106   0.664  C1   UAK  15  
UAK  C2   C14  C  0  1  N  N  N   -9.769  -27.378   3.784  -4.160  -1.041  -0.056  C2   UAK  16  
UAK  O1   O1   O  0  1  N  N  N  -13.765  -27.980   0.716  -0.741   2.322   0.558  O1   UAK  17  
UAK  C15  C15  C  0  1  N  N  N  -10.566  -28.551   4.313  -2.780  -1.611  -0.395  C15  UAK  18  
UAK  H1   H1   H  0  1  N  N  N  -11.641  -26.175   2.074  -2.997   2.090   0.791  H1   UAK  19  
UAK  H2   H2   H  0  1  N  N  N  -11.448  -27.412   0.786  -3.768   1.613  -0.744  H2   UAK  20  
UAK  H3   H3   H  0  1  N  N  N  -12.526  -27.750   4.615  -2.435  -0.346  -2.109  H3   UAK  21  
UAK  H4   H4   H  0  1  N  N  N  -12.485  -29.475   4.117  -0.951  -0.918  -1.306  H4   UAK  22  
UAK  H5   H5   H  0  1  N  N  N  -16.142  -27.934   1.543   1.560   1.675   1.058  H5   UAK  23  
UAK  H6   H6   H  0  1  N  N  N  -17.358  -33.057  -0.956   5.393  -2.615   0.272  H6   UAK  24  
UAK  H7   H7   H  0  1  N  N  N  -16.546  -27.939   3.982   1.362   3.097  -0.964  H7   UAK  25  
UAK  H8   H8   H  0  1  N  N  N  -17.888  -28.708   3.068   3.067   2.741  -0.598  H8   UAK  26  
UAK  H9   H9   H  0  1  N  N  N  -16.697  -29.728   3.944   2.238   1.872  -1.911  H9   UAK  27  
UAK  H10  H10  H  0  1  N  N  N  -17.023  -28.861  -0.381   2.048  -0.808  -1.661  H10  UAK  28  
UAK  H11  H11  H  0  1  N  N  N  -17.718  -30.770  -1.754   3.760  -2.575  -1.571  H11  UAK  29  
UAK  H12  H12  H  0  1  N  N  N  -16.391  -33.421   1.281   5.313  -0.888   2.025  H12  UAK  30  
UAK  H13  H13  H  0  1  N  N  N  -15.732  -31.506   2.682   3.610   0.888   1.926  H13  UAK  31  
UAK  H14  H14  H  0  1  N  N  N  -14.347  -29.285   3.453   0.394  -0.152  -0.899  H14  UAK  32  
UAK  H15  H15  H  0  1  N  N  N   -9.609  -28.427   1.936  -3.470  -0.108   1.760  H15  UAK  33  
UAK  H16  H16  H  0  1  N  N  N   -9.313  -26.659   1.831  -4.983   0.572   1.113  H16  UAK  34  
UAK  H17  H17  H  0  1  N  N  N   -8.243  -27.298   5.304  -5.971  -1.701   0.905  H17  UAK  35  
UAK  H18  H18  H  0  1  N  N  N   -7.799  -28.248   3.846  -5.103  -2.976   0.018  H18  UAK  36  
UAK  H19  H19  H  0  1  N  N  N   -7.822  -26.454   3.776  -4.482  -2.401   1.583  H19  UAK  37  
UAK  H20  H20  H  0  1  N  N  N  -10.246  -26.454   4.143  -4.667  -0.746  -0.975  H20  UAK  38  
UAK  H21  H21  H  0  1  N  N  N  -10.145  -29.478   3.896  -2.896  -2.494  -1.023  H21  UAK  39  
UAK  H22  H22  H  0  1  N  N  N  -10.477  -28.569   5.409  -2.263  -1.883   0.525  H22  UAK  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
UAK  C10  C11  DOUB  Y  N   1  
UAK  C10  C9   SING  Y  N   2  
UAK  C11  C12  SING  Y  N   3  
UAK  C9   C8   DOUB  Y  N   4  
UAK  O1   C5   DOUB  N  N   5  
UAK  C12  C13  DOUB  Y  N   6  
UAK  C8   C13  SING  Y  N   7  
UAK  C8   C6   SING  N  N   8  
UAK  C4   C3   SING  N  N   9  
UAK  C4   N1   SING  N  N  10  
UAK  C5   N1   SING  N  N  11  
UAK  C5   N2   SING  N  N  12  
UAK  C6   N2   SING  N  N  13  
UAK  C6   C7   SING  N  N  14  
UAK  C3   C2   SING  N  N  15  
UAK  N1   C14  SING  N  N  16  
UAK  C2   C1   SING  N  N  17  
UAK  C2   C15  SING  N  N  18  
UAK  C14  C15  SING  N  N  19  
UAK  C4   H1   SING  N  N  20  
UAK  C4   H2   SING  N  N  21  
UAK  C14  H3   SING  N  N  22  
UAK  C14  H4   SING  N  N  23  
UAK  C6   H5   SING  N  N  24  
UAK  C11  H6   SING  N  N  25  
UAK  C7   H7   SING  N  N  26  
UAK  C7   H8   SING  N  N  27  
UAK  C7   H9   SING  N  N  28  
UAK  C9   H10  SING  N  N  29  
UAK  C10  H11  SING  N  N  30  
UAK  C12  H12  SING  N  N  31  
UAK  C13  H13  SING  N  N  32  
UAK  N2   H14  SING  N  N  33  
UAK  C3   H15  SING  N  N  34  
UAK  C3   H16  SING  N  N  35  
UAK  C1   H17  SING  N  N  36  
UAK  C1   H18  SING  N  N  37  
UAK  C1   H19  SING  N  N  38  
UAK  C2   H20  SING  N  N  39  
UAK  C15  H21  SING  N  N  40  
UAK  C15  H22  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
UAK  InChI             InChI                 1.03   "InChI=1S/C15H22N2O/c1-12-8-10-17(11-9-12)15(18)16-13(2)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H,16,18)/t13-/m1/s1"  
UAK  InChIKey          InChI                 1.03   PSSJJOIQPKCPGY-CYBMUJFWSA-N  
UAK  SMILES_CANONICAL  CACTVS                3.385  "CC1CCN(CC1)C(=O)N[C@H](C)c2ccccc2"  
UAK  SMILES            CACTVS                3.385  "CC1CCN(CC1)C(=O)N[CH](C)c2ccccc2"  
UAK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC1CCN(CC1)C(=O)N[C@H](C)c2ccccc2"  
UAK  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1CCN(CC1)C(=O)NC(C)c2ccccc2"  
#
_pdbx_chem_comp_identifier.comp_id          UAK
_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-methyl-~{N}-[(1~{R})-1-phenylethyl]piperidine-1-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
UAK  "Create component"  2021-02-09  PDBE  
UAK  "Initial release"   2022-02-23  RCSB  
##
