data_UZE
#

_chem_comp.id                                   UZE
_chem_comp.name                                 "4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluoranyl-phenyl]-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                              "C27 H38 F 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                   2021-08-27
_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                       495.635
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UZE
_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       7O29
_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
UZE  C10  C1   C  0  1  Y  N  N  -45.137  31.267  23.187  -1.510  -2.256  -1.030  C10  UZE   1  
UZE  C17  C2   C  0  1  N  N  N  -43.868  35.182  25.807   2.841  -2.197  -0.459  C17  UZE   2  
UZE  C20  C3   C  0  1  N  N  N  -43.595  36.375  24.911   3.218  -1.857   0.987  C20  UZE   3  
UZE  C21  C4   C  0  1  N  N  N  -42.179  36.901  25.117   3.003  -0.360   1.225  C21  UZE   4  
UZE  C01  C5   C  0  1  N  N  N  -43.746  24.038  22.252  -6.797   2.462  -1.687  C01  UZE   5  
UZE  C02  C6   C  0  1  N  N  N  -42.706  24.892  22.943  -5.841   2.838  -0.552  C02  UZE   6  
UZE  C03  C7   C  0  1  N  N  N  -41.940  24.027  23.944  -5.793   4.360  -0.408  C03  UZE   7  
UZE  C04  C8   C  0  1  N  N  N  -41.759  25.407  21.849  -6.331   2.214   0.757  C04  UZE   8  
UZE  C05  C9   C  0  1  N  N  N  -42.226  26.700  21.195  -6.320   0.690   0.626  C05  UZE   9  
UZE  C07  C10  C  0  1  N  N  N  -43.169  28.599  21.172  -4.880  -1.234   0.329  C07  UZE  10  
UZE  C08  C11  C  0  1  Y  N  N  -43.526  29.893  21.990  -3.437  -1.662   0.263  C08  UZE  11  
UZE  C09  C12  C  0  1  Y  N  N  -44.832  30.120  22.435  -2.833  -1.863  -0.965  C09  UZE  12  
UZE  C11  C13  C  0  1  Y  N  N  -42.545  30.837  22.282  -2.719  -1.852   1.430  C11  UZE  13  
UZE  C12  C14  C  0  1  Y  N  N  -42.862  31.994  23.029  -1.393  -2.239   1.372  C12  UZE  14  
UZE  C14  C15  C  0  1  Y  N  N  -44.167  32.201  23.469  -0.785  -2.448   0.138  C14  UZE  15  
UZE  C16  C16  C  0  1  N  N  N  -43.787  33.654  25.535   1.360  -1.881  -0.681  C16  UZE  16  
UZE  C18  C17  C  0  1  N  N  N  -43.593  35.402  27.292   3.690  -1.347  -1.410  C18  UZE  17  
UZE  C19  C18  C  0  1  N  N  N  -42.314  36.227  27.535   3.462   0.134  -1.103  C19  UZE  18  
UZE  C23  C19  C  0  1  Y  N  N  -41.105  38.363  26.817   3.762   1.767   0.565  C23  UZE  19  
UZE  C25  C20  C  0  1  Y  N  N  -39.754  39.563  28.295   2.940   3.502   1.839  C25  UZE  20  
UZE  C27  C21  C  0  1  Y  N  N  -39.816  40.196  26.050   4.380   4.031   0.119  C27  UZE  21  
UZE  C29  C22  C  0  1  N  N  N  -40.380  41.554  23.977   5.926   4.565  -1.732  C29  UZE  22  
UZE  C30  C23  C  0  1  Y  N  N  -40.705  39.171  25.792   4.481   2.681  -0.200  C30  UZE  23  
UZE  C32  C24  C  0  1  N  N  N  -46.007  33.715  24.291   0.672  -4.187  -0.524  C32  UZE  24  
UZE  C33  C25  C  0  1  N  N  N  -46.303  34.902  25.204   2.120  -4.531  -0.726  C33  UZE  25  
UZE  C35  C26  C  0  1  N  N  N  -43.742  27.178  22.740  -4.483   0.781  -0.951  C35  UZE  26  
UZE  C36  C27  C  0  1  N  N  N  -43.353  26.052  23.734  -4.439   2.309  -0.868  C36  UZE  27  
UZE  F13  F1   F  0  1  N  N  N  -41.903  32.911  23.298  -0.692  -2.424   2.512  F13  UZE  28  
UZE  N06  N1   N  0  1  N  N  N  -42.744  27.615  21.983  -4.957   0.233   0.326  N06  UZE  29  
UZE  N15  N2   N  0  1  N  N  N  -44.573  33.389  24.271   0.552  -2.851   0.075  N15  UZE  30  
UZE  N22  N3   N  0  1  N  N  N  -42.074  37.278  26.524   3.834   0.410   0.291  N22  UZE  31  
UZE  N24  N4   N  0  1  Y  N  N  -40.652  38.550  28.063   3.010   2.215   1.568  N24  UZE  32  
UZE  N26  N5   N  0  1  Y  N  N  -39.330  40.391  27.277   3.605   4.398   1.138  N26  UZE  33  
UZE  N28  N6   N  0  1  N  N  N  -39.403  41.048  24.939   5.076   4.981  -0.613  N28  UZE  34  
UZE  N31  N7   N  0  1  N  N  N  -45.262  35.588  25.930   3.092  -3.613  -0.710  N31  UZE  35  
UZE  O34  O1   O  0  1  N  N  N  -47.409  35.294  25.326   2.421  -5.692  -0.911  O34  UZE  36  
UZE  H1   H1   H  0  1  N  N  N  -46.144  31.417  23.548  -1.041  -2.417  -1.990  H1   UZE  37  
UZE  H2   H2   H  0  1  N  N  N  -44.313  37.174  25.147   2.590  -2.428   1.671  H2   UZE  38  
UZE  H3   H3   H  0  1  N  N  N  -43.717  36.071  23.861   4.265  -2.106   1.158  H3   UZE  39  
UZE  H4   H4   H  0  1  N  N  N  -41.445  36.118  24.878   1.953  -0.114   1.066  H4   UZE  40  
UZE  H5   H5   H  0  1  N  N  N  -42.002  37.777  24.475   3.283  -0.112   2.249  H5   UZE  41  
UZE  H6   H6   H  0  1  N  N  N  -44.452  23.644  22.998  -6.832   1.377  -1.787  H6   UZE  42  
UZE  H7   H7   H  0  1  N  N  N  -44.292  24.648  21.517  -7.794   2.839  -1.461  H7   UZE  43  
UZE  H8   H8   H  0  1  N  N  N  -43.250  23.201  21.738  -6.444   2.901  -2.620  H8   UZE  44  
UZE  H9   H9   H  0  1  N  N  N  -42.630  23.666  24.721  -6.791   4.736  -0.182  H9   UZE  45  
UZE  H10  H10  H  0  1  N  N  N  -41.495  23.168  23.421  -5.112   4.628   0.400  H10  UZE  46  
UZE  H11  H11  H  0  1  N  N  N  -41.143  24.625  24.411  -5.441   4.802  -1.341  H11  UZE  47  
UZE  H12  H12  H  0  1  N  N  N  -41.675  24.635  21.070  -5.672   2.514   1.572  H12  UZE  48  
UZE  H13  H13  H  0  1  N  N  N  -40.771  25.583  22.299  -7.345   2.555   0.966  H13  UZE  49  
UZE  H14  H14  H  0  1  N  N  N  -41.357  27.149  20.691  -6.655   0.242   1.562  H14  UZE  50  
UZE  H15  H15  H  0  1  N  N  N  -42.988  26.437  20.447  -6.990   0.389  -0.179  H15  UZE  51  
UZE  H16  H16  H  0  1  N  N  N  -42.374  28.838  20.450  -5.416  -1.628  -0.534  H16  UZE  52  
UZE  H17  H17  H  0  1  N  N  N  -44.064  28.257  20.631  -5.332  -1.619   1.244  H17  UZE  53  
UZE  H18  H18  H  0  1  N  N  N  -45.611  29.410  22.199  -3.397  -1.713  -1.874  H18  UZE  54  
UZE  H19  H19  H  0  1  N  N  N  -41.534  30.684  21.935  -3.194  -1.693   2.387  H19  UZE  55  
UZE  H20  H20  H  0  1  N  N  N  -44.225  33.097  26.376   1.145  -0.872  -0.330  H20  UZE  56  
UZE  H21  H21  H  0  1  N  N  N  -42.739  33.349  25.399   1.126  -1.956  -1.743  H21  UZE  57  
UZE  H22  H22  H  0  1  N  N  N  -44.447  35.935  27.735   4.743  -1.590  -1.273  H22  UZE  58  
UZE  H23  H23  H  0  1  N  N  N  -43.480  34.422  27.780   3.399  -1.555  -2.440  H23  UZE  59  
UZE  H24  H24  H  0  1  N  N  N  -41.454  35.541  27.531   4.074   0.742  -1.769  H24  UZE  60  
UZE  H25  H25  H  0  1  N  N  N  -42.395  36.708  28.521   2.410   0.379  -1.253  H25  UZE  61  
UZE  H26  H26  H  0  1  N  N  N  -39.373  39.714  29.294   2.320   3.833   2.659  H26  UZE  62  
UZE  H27  H27  H  0  1  N  N  N  -39.868  42.172  23.224   6.702   3.892  -1.368  H27  UZE  63  
UZE  H28  H28  H  0  1  N  N  N  -40.877  40.708  23.480   5.319   4.051  -2.477  H28  UZE  64  
UZE  H29  H29  H  0  1  N  N  N  -41.130  42.163  24.502   6.388   5.443  -2.182  H29  UZE  65  
UZE  H30  H30  H  0  1  N  N  N  -41.079  39.011  24.792   5.101   2.350  -1.020  H30  UZE  66  
UZE  H31  H31  H  0  1  N  N  N  -46.331  33.962  23.269   0.160  -4.198  -1.486  H31  UZE  67  
UZE  H32  H32  H  0  1  N  N  N  -46.567  32.839  24.652   0.214  -4.921   0.138  H32  UZE  68  
UZE  H33  H33  H  0  1  N  N  N  -44.131  28.028  23.320  -5.161   0.481  -1.750  H33  UZE  69  
UZE  H34  H34  H  0  1  N  N  N  -44.532  26.794  22.078  -3.484   0.401  -1.161  H34  UZE  70  
UZE  H35  H35  H  0  1  N  N  N  -42.636  26.441  24.472  -4.102   2.716  -1.821  H35  UZE  71  
UZE  H36  H36  H  0  1  N  N  N  -44.253  25.689  24.253  -3.751   2.610  -0.078  H36  UZE  72  
UZE  H38  H38  H  0  1  N  N  N  -38.731  40.526  24.414   5.001   5.920  -0.384  H38  UZE  73  
UZE  H39  H39  H  0  1  N  N  N  -45.501  36.354  26.527   4.004  -3.901  -0.872  H39  UZE  74  
#   #
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
UZE  C07  N06  SING  N  N   1  
UZE  C07  C08  SING  N  N   2  
UZE  C05  C04  SING  N  N   3  
UZE  C05  N06  SING  N  N   4  
UZE  C04  C02  SING  N  N   5  
UZE  N06  C35  SING  N  N   6  
UZE  C08  C11  DOUB  Y  N   7  
UZE  C08  C09  SING  Y  N   8  
UZE  C01  C02  SING  N  N   9  
UZE  C11  C12  SING  Y  N  10  
UZE  C09  C10  DOUB  Y  N  11  
UZE  C35  C36  SING  N  N  12  
UZE  C02  C36  SING  N  N  13  
UZE  C02  C03  SING  N  N  14  
UZE  C12  F13  SING  N  N  15  
UZE  C12  C14  DOUB  Y  N  16  
UZE  C10  C14  SING  Y  N  17  
UZE  C14  N15  SING  N  N  18  
UZE  C29  N28  SING  N  N  19  
UZE  N15  C32  SING  N  N  20  
UZE  N15  C16  SING  N  N  21  
UZE  C32  C33  SING  N  N  22  
UZE  C20  C21  SING  N  N  23  
UZE  C20  C17  SING  N  N  24  
UZE  N28  C27  SING  N  N  25  
UZE  C21  N22  SING  N  N  26  
UZE  C33  O34  DOUB  N  N  27  
UZE  C33  N31  SING  N  N  28  
UZE  C16  C17  SING  N  N  29  
UZE  C30  C27  DOUB  Y  N  30  
UZE  C30  C23  SING  Y  N  31  
UZE  C17  N31  SING  N  N  32  
UZE  C17  C18  SING  N  N  33  
UZE  C27  N26  SING  Y  N  34  
UZE  N22  C23  SING  N  N  35  
UZE  N22  C19  SING  N  N  36  
UZE  C23  N24  DOUB  Y  N  37  
UZE  N26  C25  DOUB  Y  N  38  
UZE  C18  C19  SING  N  N  39  
UZE  N24  C25  SING  Y  N  40  
UZE  C10  H1   SING  N  N  41  
UZE  C20  H2   SING  N  N  42  
UZE  C20  H3   SING  N  N  43  
UZE  C21  H4   SING  N  N  44  
UZE  C21  H5   SING  N  N  45  
UZE  C01  H6   SING  N  N  46  
UZE  C01  H7   SING  N  N  47  
UZE  C01  H8   SING  N  N  48  
UZE  C03  H9   SING  N  N  49  
UZE  C03  H10  SING  N  N  50  
UZE  C03  H11  SING  N  N  51  
UZE  C04  H12  SING  N  N  52  
UZE  C04  H13  SING  N  N  53  
UZE  C05  H14  SING  N  N  54  
UZE  C05  H15  SING  N  N  55  
UZE  C07  H16  SING  N  N  56  
UZE  C07  H17  SING  N  N  57  
UZE  C09  H18  SING  N  N  58  
UZE  C11  H19  SING  N  N  59  
UZE  C16  H20  SING  N  N  60  
UZE  C16  H21  SING  N  N  61  
UZE  C18  H22  SING  N  N  62  
UZE  C18  H23  SING  N  N  63  
UZE  C19  H24  SING  N  N  64  
UZE  C19  H25  SING  N  N  65  
UZE  C25  H26  SING  N  N  66  
UZE  C29  H27  SING  N  N  67  
UZE  C29  H28  SING  N  N  68  
UZE  C29  H29  SING  N  N  69  
UZE  C30  H30  SING  N  N  70  
UZE  C32  H31  SING  N  N  71  
UZE  C32  H32  SING  N  N  72  
UZE  C35  H33  SING  N  N  73  
UZE  C35  H34  SING  N  N  74  
UZE  C36  H35  SING  N  N  75  
UZE  C36  H36  SING  N  N  76  
UZE  N28  H38  SING  N  N  77  
UZE  N31  H39  SING  N  N  78  
#   #
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
UZE  InChI             InChI                 1.03   "InChI=1S/C27H38FN7O/c1-26(2)6-10-33(11-7-26)16-20-4-5-22(21(28)14-20)35-17-25(36)32-27(18-35)8-12-34(13-9-27)24-15-23(29-3)30-19-31-24/h4-5,14-15,19H,6-13,16-18H2,1-3H3,(H,32,36)(H,29,30,31)"  
UZE  InChIKey          InChI                 1.03   JFMKIJDUIQGGII-UHFFFAOYSA-N  
UZE  SMILES_CANONICAL  CACTVS                3.385  "CNc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3)c4ccc(CN5CCC(C)(C)CC5)cc4F"  
UZE  SMILES            CACTVS                3.385  "CNc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3)c4ccc(CN5CCC(C)(C)CC5)cc4F"  
UZE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC1(CCN(CC1)Cc2ccc(c(c2)F)N3CC(=O)NC4(C3)CCN(CC4)c5cc(ncn5)NC)C"  
UZE  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1(CCN(CC1)Cc2ccc(c(c2)F)N3CC(=O)NC4(C3)CCN(CC4)c5cc(ncn5)NC)C"  
#
_pdbx_chem_comp_identifier.comp_id          UZE
_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]-2-fluoranyl-phenyl]-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
UZE  "Create component"  2021-03-30  PDBE  
UZE  "Initial release"   2021-09-01  RCSB  
##
