data_UY5
#

_chem_comp.id                                   UY5
_chem_comp.name                                 "4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-[6-(propan-2-ylamino)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                              "C29 H43 N7 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-03-26
_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                       505.698
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UY5
_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       7O0R
_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
UY5  C10  C1   C  0  1  N  N  N  -43.663  35.131  24.387   -1.474  -0.308  -1.006  C10  UY5   1  
UY5  C13  C2   C  0  1  N  N  N  -44.236  34.411  25.621   -1.393  -1.061   0.324  C13  UY5   2  
UY5  C17  C3   C  0  1  Y  N  N  -44.531  31.609  23.087    2.244  -1.627   0.228  C17  UY5   3  
UY5  C20  C4   C  0  1  Y  N  N  -43.729  29.504  21.491    4.930  -1.183   0.727  C20  UY5   4  
UY5  C21  C5   C  0  1  N  N  N  -43.271  28.336  20.625    6.392  -0.942   0.999  C21  UY5   5  
UY5  C24  C6   C  0  1  N  N  N  -42.137  25.034  21.321    8.837   1.239  -0.856  C24  UY5   6  
UY5  C26  C7   C  0  1  N  N  N  -44.372  23.902  21.361    8.642   3.095   0.808  C26  UY5   7  
UY5  C28  C8   C  0  1  N  N  N  -43.809  25.667  23.027    6.675   2.457  -0.597  C28  UY5   8  
UY5  C01  C9   C  0  1  N  N  N  -40.624  42.212  22.090   -9.038   3.418   1.793  C01  UY5   9  
UY5  C02  C10  C  0  1  N  N  N  -41.370  41.298  23.053   -8.043   2.313   1.432  C02  UY5  10  
UY5  C03  C11  C  0  1  N  N  N  -42.677  41.976  23.454   -8.166   1.168   2.439  C03  UY5  11  
UY5  C05  C12  C  0  1  Y  N  N  -40.847  39.978  25.196   -7.332   1.221  -0.666  C05  UY5  12  
UY5  C06  C13  C  0  1  Y  N  N  -41.774  38.990  24.969   -6.044   1.100  -0.154  C06  UY5  13  
UY5  C07  C14  C  0  1  Y  N  N  -42.039  38.081  25.953   -5.072   0.502  -0.951  C07  UY5  14  
UY5  C09  C15  C  0  1  N  N  N  -43.607  36.662  24.509   -2.926  -0.296  -1.492  C09  UY5  15  
UY5  C11  C16  C  0  1  N  N  N  -43.652  36.473  26.988   -3.748  -0.373   0.786  C11  UY5  16  
UY5  C12  C17  C  0  1  N  N  N  -43.740  34.947  26.951   -2.321  -0.388   1.339  C12  UY5  17  
UY5  C14  C18  C  0  1  N  N  N  -44.039  32.975  25.100    0.045  -1.015   0.845  C14  UY5  18  
UY5  C16  C19  C  0  1  N  N  N  -46.389  32.878  24.169    0.548  -3.269   0.151  C16  UY5  19  
UY5  C18  C20  C  0  1  Y  N  N  -45.491  30.871  22.418    3.210  -2.337  -0.475  C18  UY5  20  
UY5  C19  C21  C  0  1  Y  N  N  -45.083  29.823  21.612    4.549  -2.113  -0.223  C19  UY5  21  
UY5  C23  C22  C  0  1  N  N  N  -42.530  26.306  20.621    8.349   0.225   0.180  C23  UY5  22  
UY5  C25  C23  C  0  1  N  N  N  -43.250  24.508  22.202    8.199   2.601  -0.571  C25  UY5  23  
UY5  C27  C24  C  0  1  N  N  N  -42.729  23.443  23.163    8.637   3.605  -1.639  C27  UY5  24  
UY5  C29  C25  C  0  1  N  N  N  -44.022  26.919  22.121    6.249   1.407   0.432  C29  UY5  25  
UY5  C30  C26  C  0  1  Y  N  N  -42.776  30.256  22.165    3.971  -0.471   1.424  C30  UY5  26  
UY5  C31  C27  C  0  1  Y  N  N  -43.177  31.307  22.969    2.630  -0.690   1.178  C31  UY5  27  
UY5  C33  C28  C  0  1  N  N  N  -46.638  34.100  24.994   -0.938  -3.459   0.029  C33  UY5  28  
UY5  C36  C29  C  0  1  Y  N  N  -40.493  39.145  27.338   -6.639   0.204  -2.614  C36  UY5  29  
UY5  N04  N1   N  0  1  N  N  N  -40.515  40.984  24.189   -8.335   1.813   0.086  N04  UY5  30  
UY5  N08  N2   N  0  1  N  N  N  -43.021  37.005  25.794   -3.774   0.358  -0.487  N08  UY5  31  
UY5  N15  N3   N  0  1  N  N  N  -44.941  32.704  23.934    0.889  -1.851  -0.025  N15  UY5  32  
UY5  N22  N4   N  0  1  N  N  N  -42.969  27.283  21.392    6.885   0.123   0.115  N22  UY5  33  
UY5  N32  N5   N  0  1  N  N  N  -45.599  34.792  25.660   -1.807  -2.448   0.127  N32  UY5  34  
UY5  N35  N6   N  0  1  Y  N  N  -41.413  38.169  27.116   -5.408   0.071  -2.165  N35  UY5  35  
UY5  N37  N7   N  0  1  Y  N  N  -40.213  40.040  26.363   -7.587   0.763  -1.890  N37  UY5  36  
UY5  O34  O1   O  0  1  N  N  N  -47.759  34.482  25.073   -1.366  -4.576  -0.166  O34  UY5  37  
UY5  H1   H1   H  0  1  N  N  N  -44.291  34.879  23.520   -1.129   0.717  -0.866  H1   UY5  38  
UY5  H2   H2   H  0  1  N  N  N  -42.640  34.762  24.219   -0.847  -0.806  -1.746  H2   UY5  39  
UY5  H3   H3   H  0  1  N  N  N  -42.381  28.635  20.052    6.523  -0.641   2.038  H3   UY5  40  
UY5  H4   H4   H  0  1  N  N  N  -44.078  28.060  19.931    6.952  -1.858   0.812  H4   UY5  41  
UY5  H5   H5   H  0  1  N  N  N  -41.892  24.273  20.565    9.922   1.326  -0.797  H5   UY5  42  
UY5  H6   H6   H  0  1  N  N  N  -41.252  25.230  21.945    8.553   0.906  -1.855  H6   UY5  43  
UY5  H7   H7   H  0  1  N  N  N  -45.166  23.528  22.024    9.728   3.192   0.827  H7   UY5  44  
UY5  H8   H8   H  0  1  N  N  N  -44.785  24.671  20.692    8.187   4.064   1.010  H8   UY5  45  
UY5  H9   H9   H  0  1  N  N  N  -43.973  23.070  20.762    8.328   2.380   1.568  H9   UY5  46  
UY5  H10  H10  H  0  1  N  N  N  -43.100  25.916  23.831    6.214   3.414  -0.352  H10  UY5  47  
UY5  H11  H11  H  0  1  N  N  N  -44.772  25.369  23.467    6.356   2.144  -1.591  H11  UY5  48  
UY5  H12  H12  H  0  1  N  N  N  -39.678  41.737  21.791   -8.820   3.790   2.794  H12  UY5  49  
UY5  H13  H13  H  0  1  N  N  N  -41.243  42.389  21.198   -8.950   4.234   1.076  H13  UY5  50  
UY5  H14  H14  H  0  1  N  N  N  -40.412  43.171  22.585  -10.051   3.018   1.766  H14  UY5  51  
UY5  H15  H15  H  0  1  N  N  N  -41.616  40.367  22.521   -7.030   2.713   1.459  H15  UY5  52  
UY5  H16  H16  H  0  1  N  N  N  -43.228  41.327  24.151   -7.458   0.380   2.182  H16  UY5  53  
UY5  H17  H17  H  0  1  N  N  N  -42.457  42.936  23.944   -7.949   1.539   3.441  H17  UY5  54  
UY5  H18  H18  H  0  1  N  N  N  -43.288  42.154  22.557   -9.180   0.767   2.412  H18  UY5  55  
UY5  H19  H19  H  0  1  N  N  N  -42.288  38.933  24.021   -5.805   1.461   0.835  H19  UY5  56  
UY5  H20  H20  H  0  1  N  N  N  -42.990  37.076  23.698   -2.990   0.251  -2.432  H20  UY5  57  
UY5  H21  H21  H  0  1  N  N  N  -44.624  37.076  24.443   -3.266  -1.320  -1.644  H21  UY5  58  
UY5  H22  H22  H  0  1  N  N  N  -43.063  36.775  27.867   -4.085  -1.397   0.624  H22  UY5  59  
UY5  H23  H23  H  0  1  N  N  N  -44.668  36.887  27.068   -4.409   0.118   1.500  H23  UY5  60  
UY5  H24  H24  H  0  1  N  N  N  -44.431  34.617  27.741   -2.300  -0.943   2.277  H24  UY5  61  
UY5  H25  H25  H  0  1  N  N  N  -42.739  34.534  27.143   -1.988   0.635   1.514  H25  UY5  62  
UY5  H26  H26  H  0  1  N  N  N  -44.269  32.264  25.907    0.408   0.013   0.827  H26  UY5  63  
UY5  H27  H27  H  0  1  N  N  N  -42.993  32.846  24.785    0.078  -1.396   1.865  H27  UY5  64  
UY5  H28  H28  H  0  1  N  N  N  -46.904  32.982  23.202    0.876  -3.601   1.136  H28  UY5  65  
UY5  H29  H29  H  0  1  N  N  N  -46.779  31.997  24.699    1.052  -3.858  -0.615  H29  UY5  66  
UY5  H30  H30  H  0  1  N  N  N  -46.539  31.108  22.523    2.913  -3.064  -1.217  H30  UY5  67  
UY5  H31  H31  H  0  1  N  N  N  -45.819  29.246  21.071    5.300  -2.665  -0.770  H31  UY5  68  
UY5  H32  H32  H  0  1  N  N  N  -41.648  26.677  20.078    8.790  -0.750  -0.029  H32  UY5  69  
UY5  H33  H33  H  0  1  N  N  N  -43.326  26.062  19.903    8.646   0.552   1.177  H33  UY5  70  
UY5  H34  H34  H  0  1  N  N  N  -43.556  23.078  23.790    8.319   3.254  -2.620  H34  UY5  71  
UY5  H35  H35  H  0  1  N  N  N  -42.308  22.605  22.588    8.182   4.575  -1.434  H35  UY5  72  
UY5  H36  H36  H  0  1  N  N  N  -41.947  23.878  23.803    9.723   3.703  -1.622  H36  UY5  73  
UY5  H37  H37  H  0  1  N  N  N  -44.294  27.765  22.770    6.556   1.729   1.427  H37  UY5  74  
UY5  H38  H38  H  0  1  N  N  N  -44.852  26.702  21.433    5.165   1.292   0.406  H38  UY5  75  
UY5  H39  H39  H  0  1  N  N  N  -41.727  30.021  22.062    4.272   0.254   2.166  H39  UY5  76  
UY5  H40  H40  H  0  1  N  N  N  -42.443  31.891  23.503    1.882  -0.133   1.722  H40  UY5  77  
UY5  H41  H41  H  0  1  N  N  N  -39.987  39.206  28.290   -6.879  -0.157  -3.603  H41  UY5  78  
UY5  H42  H42  H  0  1  N  N  N  -39.637  40.703  23.801   -9.230   1.897  -0.278  H42  UY5  79  
UY5  H44  H44  H  0  1  N  N  N  -45.843  35.602  26.193   -2.755  -2.644   0.065  H44  UY5  80  
#   #
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
UY5  C23  C24  SING  N  N   1  
UY5  C23  N22  SING  N  N   2  
UY5  C21  N22  SING  N  N   3  
UY5  C21  C20  SING  N  N   4  
UY5  C24  C25  SING  N  N   5  
UY5  C26  C25  SING  N  N   6  
UY5  N22  C29  SING  N  N   7  
UY5  C20  C19  DOUB  Y  N   8  
UY5  C20  C30  SING  Y  N   9  
UY5  C19  C18  SING  Y  N  10  
UY5  C01  C02  SING  N  N  11  
UY5  C29  C28  SING  N  N  12  
UY5  C30  C31  DOUB  Y  N  13  
UY5  C25  C28  SING  N  N  14  
UY5  C25  C27  SING  N  N  15  
UY5  C18  C17  DOUB  Y  N  16  
UY5  C31  C17  SING  Y  N  17  
UY5  C02  C03  SING  N  N  18  
UY5  C02  N04  SING  N  N  19  
UY5  C17  N15  SING  N  N  20  
UY5  N15  C16  SING  N  N  21  
UY5  N15  C14  SING  N  N  22  
UY5  C16  C33  SING  N  N  23  
UY5  N04  C05  SING  N  N  24  
UY5  C10  C09  SING  N  N  25  
UY5  C10  C13  SING  N  N  26  
UY5  C09  N08  SING  N  N  27  
UY5  C06  C05  DOUB  Y  N  28  
UY5  C06  C07  SING  Y  N  29  
UY5  C33  O34  DOUB  N  N  30  
UY5  C33  N32  SING  N  N  31  
UY5  C14  C13  SING  N  N  32  
UY5  C05  N37  SING  Y  N  33  
UY5  C13  N32  SING  N  N  34  
UY5  C13  C12  SING  N  N  35  
UY5  N08  C07  SING  N  N  36  
UY5  N08  C11  SING  N  N  37  
UY5  C07  N35  DOUB  Y  N  38  
UY5  N37  C36  DOUB  Y  N  39  
UY5  C12  C11  SING  N  N  40  
UY5  N35  C36  SING  Y  N  41  
UY5  C10  H1   SING  N  N  42  
UY5  C10  H2   SING  N  N  43  
UY5  C21  H3   SING  N  N  44  
UY5  C21  H4   SING  N  N  45  
UY5  C24  H5   SING  N  N  46  
UY5  C24  H6   SING  N  N  47  
UY5  C26  H7   SING  N  N  48  
UY5  C26  H8   SING  N  N  49  
UY5  C26  H9   SING  N  N  50  
UY5  C28  H10  SING  N  N  51  
UY5  C28  H11  SING  N  N  52  
UY5  C01  H12  SING  N  N  53  
UY5  C01  H13  SING  N  N  54  
UY5  C01  H14  SING  N  N  55  
UY5  C02  H15  SING  N  N  56  
UY5  C03  H16  SING  N  N  57  
UY5  C03  H17  SING  N  N  58  
UY5  C03  H18  SING  N  N  59  
UY5  C06  H19  SING  N  N  60  
UY5  C09  H20  SING  N  N  61  
UY5  C09  H21  SING  N  N  62  
UY5  C11  H22  SING  N  N  63  
UY5  C11  H23  SING  N  N  64  
UY5  C12  H24  SING  N  N  65  
UY5  C12  H25  SING  N  N  66  
UY5  C14  H26  SING  N  N  67  
UY5  C14  H27  SING  N  N  68  
UY5  C16  H28  SING  N  N  69  
UY5  C16  H29  SING  N  N  70  
UY5  C18  H30  SING  N  N  71  
UY5  C19  H31  SING  N  N  72  
UY5  C23  H32  SING  N  N  73  
UY5  C23  H33  SING  N  N  74  
UY5  C27  H34  SING  N  N  75  
UY5  C27  H35  SING  N  N  76  
UY5  C27  H36  SING  N  N  77  
UY5  C29  H37  SING  N  N  78  
UY5  C29  H38  SING  N  N  79  
UY5  C30  H39  SING  N  N  80  
UY5  C31  H40  SING  N  N  81  
UY5  C36  H41  SING  N  N  82  
UY5  N04  H42  SING  N  N  83  
UY5  N32  H44  SING  N  N  84  
#   #
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
UY5  InChI             InChI                 1.03   "InChI=1S/C29H43N7O/c1-22(2)32-25-17-26(31-21-30-25)35-15-11-29(12-16-35)20-36(19-27(37)33-29)24-7-5-23(6-8-24)18-34-13-9-28(3,4)10-14-34/h5-8,17,21-22H,9-16,18-20H2,1-4H3,(H,33,37)(H,30,31,32)"  
UY5  InChIKey          InChI                 1.03   HJOBOVGEKZTYKP-UHFFFAOYSA-N  
UY5  SMILES_CANONICAL  CACTVS                3.385  "CC(C)Nc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3)c4ccc(CN5CCC(C)(C)CC5)cc4"  
UY5  SMILES            CACTVS                3.385  "CC(C)Nc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3)c4ccc(CN5CCC(C)(C)CC5)cc4"  
UY5  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)Nc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3)c4ccc(cc4)CN5CCC(CC5)(C)C"  
UY5  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)Nc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3)c4ccc(cc4)CN5CCC(CC5)(C)C"  
#
_pdbx_chem_comp_identifier.comp_id          UY5
_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]-9-[6-(propan-2-ylamino)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
UY5  "Create component"  2021-03-26  PDBE  
UY5  "Initial release"   2021-09-15  RCSB  
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