data_UZ2
#

_chem_comp.id                                   UZ2
_chem_comp.name                                 "4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1-methyl-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C28 H41 N7 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-03-30
_chem_comp.pdbx_modified_date                   2021-09-10
_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                       491.671
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UZ2
_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       7O2H
_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
UZ2  C10  C1   C  0  1  Y  N  N  -42.646  32.169  23.379  -1.893  -2.998   0.410  C10  UZ2   1  
UZ2  C13  C2   C  0  1  Y  N  N  -43.989  32.528  23.333  -0.817  -2.315  -0.142  C13  UZ2   2  
UZ2  C15  C3   C  0  1  N  N  N  -43.835  34.037  25.398   1.469  -1.835  -0.512  C15  UZ2   3  
UZ2  C17  C4   C  0  1  N  N  N  -43.989  36.013  27.359   3.911  -1.365  -0.745  C17  UZ2   4  
UZ2  C20  C5   C  0  1  N  N  N  -41.978  36.381  25.234   2.608   0.099   1.388  C20  UZ2   5  
UZ2  C22  C6   C  0  1  Y  N  N  -41.015  38.051  26.778   3.529   2.081   0.515  C22  UZ2   6  
UZ2  C24  C7   C  0  1  Y  N  N  -39.767  39.377  28.236   2.437   4.001   1.172  C24  UZ2   7  
UZ2  C26  C8   C  0  1  Y  N  N  -39.897  39.976  25.991   4.261   4.234  -0.217  C26  UZ2   8  
UZ2  C28  C9   C  0  1  N  N  N  -40.582  41.343  23.969   6.220   4.450  -1.705  C28  UZ2   9  
UZ2  C01  C10  C  0  1  N  N  N  -41.470  25.073  24.237  -6.973   3.237   1.606  C01  UZ2  10  
UZ2  C02  C11  C  0  1  N  N  N  -42.338  25.498  23.063  -6.508   2.292   0.496  C02  UZ2  11  
UZ2  C03  C12  C  0  1  N  N  N  -43.100  24.278  22.573  -6.781   2.931  -0.867  C03  UZ2  12  
UZ2  C04  C13  C  0  1  N  N  N  -43.375  26.563  23.506  -5.007   2.027   0.645  C04  UZ2  13  
UZ2  C05  C14  C  0  1  N  N  N  -43.530  27.706  22.440  -4.560   1.035  -0.430  C05  UZ2  14  
UZ2  C07  C15  C  0  1  N  N  N  -42.556  29.112  21.066  -4.813  -1.242  -1.213  C07  UZ2  15  
UZ2  C08  C16  C  0  1  Y  N  N  -43.067  30.330  21.858  -3.404  -1.619  -0.834  C08  UZ2  16  
UZ2  C09  C17  C  0  1  Y  N  N  -42.178  31.071  22.639  -3.183  -2.650   0.061  C09  UZ2  17  
UZ2  C11  C18  C  0  1  Y  N  N  -44.409  30.705  21.813  -2.336  -0.932  -1.381  C11  UZ2  18  
UZ2  C12  C19  C  0  1  Y  N  N  -44.872  31.791  22.550  -1.043  -1.279  -1.040  C12  UZ2  19  
UZ2  C16  C20  C  0  1  N  N  N  -44.280  35.438  25.938   2.845  -2.040   0.124  C16  UZ2  20  
UZ2  C18  C21  C  0  1  N  N  N  -42.497  36.217  27.603   3.630   0.139  -0.809  C18  UZ2  21  
UZ2  C19  C22  C  0  1  N  N  N  -43.445  36.206  24.854   2.859  -1.405   1.517  C19  UZ2  22  
UZ2  C29  C23  C  0  1  Y  N  N  -40.695  38.885  25.747   4.423   2.852  -0.221  C29  UZ2  23  
UZ2  C31  C24  C  0  1  N  N  N  -46.229  37.010  26.246   4.527  -3.886   0.426  C31  UZ2  24  
UZ2  C32  C25  C  0  1  N  N  N  -45.995  33.814  24.085   0.739  -4.090  -0.064  C32  UZ2  25  
UZ2  C33  C26  C  0  1  N  N  N  -46.468  35.079  24.783   2.189  -4.409   0.168  C33  UZ2  26  
UZ2  C35  C27  C  0  1  N  N  N  -41.895  27.110  21.178  -6.752   0.004  -0.472  C35  UZ2  27  
UZ2  C36  C28  C  0  1  N  N  N  -41.413  25.949  21.965  -7.265   0.965   0.602  C36  UZ2  28  
UZ2  N06  N1   N  0  1  N  N  N  -42.364  28.086  21.887  -5.313  -0.218  -0.286  N06  UZ2  29  
UZ2  N14  N2   N  0  1  N  N  N  -44.516  33.677  24.097   0.489  -2.668   0.205  N14  UZ2  30  
UZ2  N21  N3   N  0  1  N  N  N  -41.864  36.893  26.539   3.651   0.701   0.547  N21  UZ2  31  
UZ2  N23  N4   N  0  1  Y  N  N  -40.563  38.297  28.011   2.557   2.689   1.193  N23  UZ2  32  
UZ2  N25  N5   N  0  1  Y  N  N  -39.429  40.225  27.212   3.263   4.765   0.487  N25  UZ2  33  
UZ2  N27  N6   N  0  1  N  N  N  -39.546  40.871  24.887   5.126   5.046  -0.934  N27  UZ2  34  
UZ2  N30  N7   N  0  1  N  N  N  -45.643  35.801  25.664   3.136  -3.467   0.234  N30  UZ2  35  
UZ2  O34  O1   O  0  1  N  N  N  -47.581  35.474  24.582   2.514  -5.570   0.301  O34  UZ2  36  
UZ2  H1   H1   H  0  1  N  N  N  -41.959  32.738  23.988  -1.720  -3.804   1.108  H1   UZ2  37  
UZ2  H2   H2   H  0  1  N  N  N  -44.084  33.274  26.150   1.183  -0.786  -0.435  H2   UZ2  38  
UZ2  H3   H3   H  0  1  N  N  N  -42.747  34.051  25.235   1.503  -2.129  -1.561  H3   UZ2  39  
UZ2  H4   H4   H  0  1  N  N  N  -44.500  36.982  27.461   4.896  -1.533  -0.310  H4   UZ2  40  
UZ2  H5   H5   H  0  1  N  N  N  -44.379  35.312  28.112   3.880  -1.784  -1.751  H5   UZ2  41  
UZ2  H6   H6   H  0  1  N  N  N  -41.472  35.406  25.183   1.633   0.267   0.932  H6   UZ2  42  
UZ2  H7   H7   H  0  1  N  N  N  -41.502  37.078  24.529   2.630   0.557   2.377  H7   UZ2  43  
UZ2  H8   H8   H  0  1  N  N  N  -39.397  39.569  29.232   1.638   4.463   1.732  H8   UZ2  44  
UZ2  H9   H9   H  0  1  N  N  N  -40.130  42.000  23.212   6.788   5.239  -2.198  H9   UZ2  45  
UZ2  H10  H10  H  0  1  N  N  N  -41.052  40.481  23.473   6.876   3.894  -1.035  H10  UZ2  46  
UZ2  H11  H11  H  0  1  N  N  N  -41.344  41.902  24.532   5.810   3.774  -2.455  H11  UZ2  47  
UZ2  H12  H12  H  0  1  N  N  N  -42.111  24.735  25.064  -6.430   4.178   1.533  H12  UZ2  48  
UZ2  H13  H13  H  0  1  N  N  N  -40.809  24.250  23.926  -8.042   3.424   1.499  H13  UZ2  49  
UZ2  H14  H14  H  0  1  N  N  N  -40.861  25.926  24.570  -6.780   2.780   2.576  H14  UZ2  50  
UZ2  H15  H15  H  0  1  N  N  N  -43.784  23.931  23.362  -6.451   2.256  -1.657  H15  UZ2  51  
UZ2  H16  H16  H  0  1  N  N  N  -43.679  24.543  21.676  -7.850   3.119  -0.973  H16  UZ2  52  
UZ2  H17  H17  H  0  1  N  N  N  -42.388  23.476  22.326  -6.237   3.872  -0.943  H17  UZ2  53  
UZ2  H18  H18  H  0  1  N  N  N  -43.046  27.006  24.458  -4.459   2.962   0.528  H18  UZ2  54  
UZ2  H19  H19  H  0  1  N  N  N  -44.350  26.073  23.647  -4.808   1.610   1.632  H19  UZ2  55  
UZ2  H20  H20  H  0  1  N  N  N  -43.984  28.580  22.930  -4.747   1.459  -1.417  H20  UZ2  56  
UZ2  H21  H21  H  0  1  N  N  N  -44.194  27.348  21.640  -3.494   0.833  -0.318  H21  UZ2  57  
UZ2  H22  H22  H  0  1  N  N  N  -43.299  28.835  20.304  -4.823  -0.848  -2.229  H22  UZ2  58  
UZ2  H23  H23  H  0  1  N  N  N  -41.606  29.369  20.575  -5.452  -2.124  -1.159  H23  UZ2  59  
UZ2  H24  H24  H  0  1  N  N  N  -41.133  30.800  22.674  -4.020  -3.184   0.486  H24  UZ2  60  
UZ2  H25  H25  H  0  1  N  N  N  -45.098  30.145  21.198  -2.512  -0.127  -2.079  H25  UZ2  61  
UZ2  H26  H26  H  0  1  N  N  N  -45.917  32.062  22.514  -0.209  -0.743  -1.468  H26  UZ2  62  
UZ2  H27  H27  H  0  1  N  N  N  -42.022  35.233  27.728   4.394   0.625  -1.416  H27  UZ2  63  
UZ2  H28  H28  H  0  1  N  N  N  -42.367  36.806  28.523   2.650   0.306  -1.256  H28  UZ2  64  
UZ2  H29  H29  H  0  1  N  N  N  -43.890  37.202  24.712   3.829  -1.573   1.985  H29  UZ2  65  
UZ2  H30  H30  H  0  1  N  N  N  -43.496  35.643  23.910   2.077  -1.853   2.130  H30  UZ2  66  
UZ2  H31  H31  H  0  1  N  N  N  -41.065  38.690  24.751   5.222   2.390  -0.782  H31  UZ2  67  
UZ2  H32  H32  H  0  1  N  N  N  -45.497  37.488  26.914   4.574  -4.973   0.489  H32  UZ2  68  
UZ2  H33  H33  H  0  1  N  N  N  -46.502  37.709  25.442   5.129  -3.544  -0.416  H33  UZ2  69  
UZ2  H34  H34  H  0  1  N  N  N  -47.128  36.742  26.820   4.913  -3.451   1.348  H34  UZ2  70  
UZ2  H35  H35  H  0  1  N  N  N  -46.339  33.838  23.040   0.481  -4.313  -1.099  H35  UZ2  71  
UZ2  H36  H36  H  0  1  N  N  N  -46.434  32.944  24.596   0.124  -4.697   0.600  H36  UZ2  72  
UZ2  H37  H37  H  0  1  N  N  N  -42.692  26.761  20.505  -7.280  -0.947  -0.391  H37  UZ2  73  
UZ2  H38  H38  H  0  1  N  N  N  -41.054  27.493  20.582  -6.929   0.433  -1.459  H38  UZ2  74  
UZ2  H39  H39  H  0  1  N  N  N  -41.266  25.106  21.274  -7.101   0.530   1.588  H39  UZ2  75  
UZ2  H40  H40  H  0  1  N  N  N  -40.450  26.222  22.421  -8.331   1.142   0.454  H40  UZ2  76  
UZ2  H42  H42  H  0  1  N  N  N  -38.866  40.392  24.332   5.006   6.008  -0.926  H42  UZ2  77  
#   #
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
UZ2  C07  C08  SING  N  N   1  
UZ2  C07  N06  SING  N  N   2  
UZ2  C35  N06  SING  N  N   3  
UZ2  C35  C36  SING  N  N   4  
UZ2  C11  C08  DOUB  Y  N   5  
UZ2  C11  C12  SING  Y  N   6  
UZ2  C08  C09  SING  Y  N   7  
UZ2  N06  C05  SING  N  N   8  
UZ2  C36  C02  SING  N  N   9  
UZ2  C05  C04  SING  N  N  10  
UZ2  C12  C13  DOUB  Y  N  11  
UZ2  C03  C02  SING  N  N  12  
UZ2  C09  C10  DOUB  Y  N  13  
UZ2  C02  C04  SING  N  N  14  
UZ2  C02  C01  SING  N  N  15  
UZ2  C13  C10  SING  Y  N  16  
UZ2  C13  N14  SING  N  N  17  
UZ2  C28  N27  SING  N  N  18  
UZ2  C32  N14  SING  N  N  19  
UZ2  C32  C33  SING  N  N  20  
UZ2  N14  C15  SING  N  N  21  
UZ2  O34  C33  DOUB  N  N  22  
UZ2  C33  N30  SING  N  N  23  
UZ2  C19  C20  SING  N  N  24  
UZ2  C19  C16  SING  N  N  25  
UZ2  N27  C26  SING  N  N  26  
UZ2  C20  N21  SING  N  N  27  
UZ2  C15  C16  SING  N  N  28  
UZ2  N30  C16  SING  N  N  29  
UZ2  N30  C31  SING  N  N  30  
UZ2  C29  C26  DOUB  Y  N  31  
UZ2  C29  C22  SING  Y  N  32  
UZ2  C16  C17  SING  N  N  33  
UZ2  C26  N25  SING  Y  N  34  
UZ2  N21  C22  SING  N  N  35  
UZ2  N21  C18  SING  N  N  36  
UZ2  C22  N23  DOUB  Y  N  37  
UZ2  N25  C24  DOUB  Y  N  38  
UZ2  C17  C18  SING  N  N  39  
UZ2  N23  C24  SING  Y  N  40  
UZ2  C10  H1   SING  N  N  41  
UZ2  C15  H2   SING  N  N  42  
UZ2  C15  H3   SING  N  N  43  
UZ2  C17  H4   SING  N  N  44  
UZ2  C17  H5   SING  N  N  45  
UZ2  C20  H6   SING  N  N  46  
UZ2  C20  H7   SING  N  N  47  
UZ2  C24  H8   SING  N  N  48  
UZ2  C28  H9   SING  N  N  49  
UZ2  C28  H10  SING  N  N  50  
UZ2  C28  H11  SING  N  N  51  
UZ2  C01  H12  SING  N  N  52  
UZ2  C01  H13  SING  N  N  53  
UZ2  C01  H14  SING  N  N  54  
UZ2  C03  H15  SING  N  N  55  
UZ2  C03  H16  SING  N  N  56  
UZ2  C03  H17  SING  N  N  57  
UZ2  C04  H18  SING  N  N  58  
UZ2  C04  H19  SING  N  N  59  
UZ2  C05  H20  SING  N  N  60  
UZ2  C05  H21  SING  N  N  61  
UZ2  C07  H22  SING  N  N  62  
UZ2  C07  H23  SING  N  N  63  
UZ2  C09  H24  SING  N  N  64  
UZ2  C11  H25  SING  N  N  65  
UZ2  C12  H26  SING  N  N  66  
UZ2  C18  H27  SING  N  N  67  
UZ2  C18  H28  SING  N  N  68  
UZ2  C19  H29  SING  N  N  69  
UZ2  C19  H30  SING  N  N  70  
UZ2  C29  H31  SING  N  N  71  
UZ2  C31  H32  SING  N  N  72  
UZ2  C31  H33  SING  N  N  73  
UZ2  C31  H34  SING  N  N  74  
UZ2  C32  H35  SING  N  N  75  
UZ2  C32  H36  SING  N  N  76  
UZ2  C35  H37  SING  N  N  77  
UZ2  C35  H38  SING  N  N  78  
UZ2  C36  H39  SING  N  N  79  
UZ2  C36  H40  SING  N  N  80  
UZ2  N27  H42  SING  N  N  81  
#   #
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
UZ2  InChI             InChI                 1.03   "InChI=1S/C28H41N7O/c1-27(2)9-13-33(14-10-27)18-22-5-7-23(8-6-22)35-19-26(36)32(4)28(20-35)11-15-34(16-12-28)25-17-24(29-3)30-21-31-25/h5-8,17,21H,9-16,18-20H2,1-4H3,(H,29,30,31)"  
UZ2  InChIKey          InChI                 1.03   QIXCWPPRGHCUNI-UHFFFAOYSA-N  
UZ2  SMILES_CANONICAL  CACTVS                3.385  "CNc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3C)c4ccc(CN5CCC(C)(C)CC5)cc4"  
UZ2  SMILES            CACTVS                3.385  "CNc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3C)c4ccc(CN5CCC(C)(C)CC5)cc4"  
UZ2  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC1(CCN(CC1)Cc2ccc(cc2)N3CC(=O)N(C4(C3)CCN(CC4)c5cc(ncn5)NC)C)C"  
UZ2  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1(CCN(CC1)Cc2ccc(cc2)N3CC(=O)N(C4(C3)CCN(CC4)c5cc(ncn5)NC)C)C"  
#
_pdbx_chem_comp_identifier.comp_id          UZ2
_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-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1-methyl-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-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
UZ2  "Create component"  2021-03-30  PDBE  
UZ2  "Initial release"   2021-09-15  RCSB  
##
