data_UOE
#

_chem_comp.id                                   UOE
_chem_comp.name                                 "(2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-2-oxidanyl-ethyl]propanamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C32 H39 Cl N8 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-03-03
_chem_comp.pdbx_modified_date                   2021-10-01
_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                       635.156
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UOE
_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       7NR8
_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
UOE  C1   C1   C   0  1  N  N  N   1.882  10.418  45.112    2.447  -0.113   1.804  C1    UOE   1  
UOE  C2   C2   C   0  1  N  N  R   2.483   9.055  45.462    2.143  -1.337   0.938  C2    UOE   2  
UOE  C5   C3   C   0  1  Y  N  N   6.144   9.633  45.370   -1.423  -2.633   1.240  C5    UOE   3  
UOE  C6   C4   C   0  1  Y  N  N   7.374  10.248  45.399   -2.517  -3.428   1.498  C6    UOE   4  
UOE  C7   C5   C   0  1  Y  N  N   8.509   9.542  45.065   -3.791  -2.966   1.227  C7    UOE   5  
UOE  C8   C6   C   0  1  Y  N  N   8.436   8.202  44.690   -3.972  -1.691   0.689  C8    UOE   6  
UOE  C10  C7   C   0  1  Y  N  N   6.050   8.303  45.000   -1.587  -1.356   0.696  C10   UOE   7  
UOE  C11  C8   C   0  1  N  N  N   4.623   7.909  45.057   -0.251  -0.749   0.532  C11   UOE   8  
UOE  C13  C9   C   0  1  Y  N  N   9.695   7.464  44.399   -5.340  -1.196   0.399  C13   UOE   9  
UOE  C15  C10  C   0  1  Y  N  N  11.795   7.577  43.463   -6.863   0.533   0.308  C15   UOE  10  
UOE  C19  C11  C   0  1  N  N  N  11.430  10.637  40.070   -9.987   3.336  -1.544  C19   UOE  11  
UOE  C21  C12  C   0  1  N  N  N  13.445  11.508  40.911  -10.113   4.224   0.681  C21   UOE  12  
UOE  C22  C13  C   0  1  N  N  N  13.735  10.267  41.738   -8.739   3.653   1.039  C22   UOE  13  
UOE  C24  C14  C   0  1  Y  N  N  11.282   5.665  44.584   -7.593  -1.565  -0.309  C24   UOE  14  
UOE  C25  C15  C   0  1  Y  N  N  10.030   6.190  44.878   -6.331  -2.073  -0.051  C25   UOE  15  
UOE  C27  C16  C   0  1  N  N  N   2.102   8.606  46.873    2.594  -1.077  -0.476  C27   UOE  16  
UOE  C31  C17  C   0  1  N  N  N  -0.745   7.012  48.258    4.616  -1.890  -2.803  C31   UOE  17  
UOE  C35  C18  C   0  1  Y  N  N  -1.624  10.693  50.631    7.046   1.836  -3.158  C35   UOE  18  
UOE  C36  C19  C   0  1  Y  N  N  -2.058  11.575  49.682    7.848   1.791  -2.032  C36   UOE  19  
UOE  C37  C20  C   0  1  Y  N  N  -1.748  11.344  48.334    7.475   0.977  -0.967  C37   UOE  20  
UOE  C40  C21  C   0  1  N  N  N  -2.569  13.552  47.542    9.444   1.797   0.035  C40   UOE  21  
UOE  C43  C22  C   0  1  N  N  N  -4.092  14.230  44.133   10.401   1.938   3.675  C43   UOE  22  
UOE  N3   N1   N   0  1  N  N  N   3.926   9.049  45.279    0.702  -1.599   0.951  N3    UOE  23  
UOE  C4   C23  C   0  1  N  N  N   4.776  10.176  45.651    0.062  -2.834   1.417  C4    UOE  24  
UOE  C9   C24  C   0  1  Y  N  N   7.179   7.577  44.674   -2.870  -0.883   0.427  C9    UOE  25  
UOE  O12  O1   O   0  1  N  N  N   4.124   6.795  44.937   -0.043   0.361   0.082  O12   UOE  26  
UOE  N14  N2   N   0  1  Y  N  N  10.595   8.160  43.716   -5.644   0.089   0.567  N14   UOE  27  
UOE  N16  N3   N   0  1  N  N  N  12.683   8.275  42.737   -7.146   1.875   0.494  N16   UOE  28  
UOE  C17  C25  C   0  1  N  N  N  12.435   9.550  42.102   -8.490   2.387   0.213  C17   UOE  29  
UOE  C18  C26  C   0  1  N  N  N  11.582   9.347  40.852   -8.607   2.730  -1.275  C18   UOE  30  
UOE  O20  O2   O   0  1  N  N  N  12.709  11.185  39.719  -10.166   4.491  -0.722  O20   UOE  31  
UOE  N23  N4   N   0  1  Y  N  N  12.161   6.338  43.855   -7.821  -0.275  -0.124  N23   UOE  32  
UOE  CL1  CL1  CL  0  0  N  N  N   8.934   5.245  45.830   -5.988  -3.760  -0.281  CL26  UOE  33  
UOE  O28  O3   O   0  1  N  N  N   2.946   8.351  47.731    1.791  -1.107  -1.384  O28   UOE  34  
UOE  N29  N5   N   0  1  N  N  N   0.792   8.505  47.082    3.891  -0.811  -0.732  N29   UOE  35  
UOE  C30  C27  C   0  1  N  N  S   0.178   8.227  48.377    4.329  -0.558  -2.107  C30   UOE  36  
UOE  O32  O4   O   0  1  N  N  N  -1.742   7.236  47.267    5.723  -2.532  -2.166  O32   UOE  37  
UOE  C33  C28  C   0  1  Y  N  N  -0.605   9.419  48.893    5.581   0.280  -2.088  C33   UOE  38  
UOE  C34  C29  C   0  1  Y  N  N  -0.888   9.596  50.235    5.891   1.065  -3.180  C34   UOE  39  
UOE  N38  N6   N   0  1  Y  N  N  -1.033  10.263  47.955    6.368   0.252  -1.029  N38   UOE  40  
UOE  N39  N7   N   0  1  N  N  N  -2.138  12.168  47.314    8.270   0.923   0.171  N39   UOE  41  
UOE  C41  C30  C   0  1  N  N  N  -3.628  13.956  46.537   10.333   1.649   1.272  C41   UOE  42  
UOE  N42  N8   N   0  1  N  N  N  -3.116  13.755  45.151    9.559   1.994   2.473  N42   UOE  43  
UOE  C44  C31  C   0  1  N  N  N  -2.768  12.317  44.944    8.386   1.120   2.609  C44   UOE  44  
UOE  C45  C32  C   0  1  N  N  N  -1.702  11.911  45.939    7.497   1.268   1.372  C45   UOE  45  
UOE  H50  H1   H   0  1  N  N  N   0.793  10.388  45.261    3.520   0.082   1.794  H50   UOE  46  
UOE  H49  H2   H   0  1  N  N  N   2.320  11.190  45.762    1.918   0.753   1.407  H49   UOE  47  
UOE  H51  H3   H   0  1  N  N  N   2.102  10.657  44.061    2.121  -0.301   2.827  H51   UOE  48  
UOE  H46  H4   H   0  1  N  N  N   2.050   8.324  44.764    2.673  -2.203   1.335  H46   UOE  49  
UOE  H54  H5   H   0  1  N  N  N   7.450  11.287  45.684   -2.380  -4.416   1.914  H54   UOE  50  
UOE  H55  H6   H   0  1  N  N  N   9.470  10.035  45.094   -4.647  -3.592   1.430  H55   UOE  51  
UOE  H62  H7   H   0  1  N  N  N  10.883  11.367  40.685  -10.060   3.622  -2.593  H62   UOE  52  
UOE  H61  H8   H   0  1  N  N  N  10.862  10.434  39.150  -10.758   2.602  -1.312  H61   UOE  53  
UOE  H63  H9   H   0  1  N  N  N  14.398  11.979  40.627  -10.887   3.501   0.942  H63   UOE  54  
UOE  H64  H10  H   0  1  N  N  N  12.854  12.211  41.516  -10.278   5.148   1.234  H64   UOE  55  
UOE  H65  H11  H   0  1  N  N  N  14.374   9.586  41.157   -7.969   4.391   0.816  H65   UOE  56  
UOE  H66  H12  H   0  1  N  N  N  14.257  10.561  42.661   -8.712   3.407   2.100  H66   UOE  57  
UOE  H67  H13  H   0  1  N  N  N  11.545   4.687  44.958   -8.382  -2.215  -0.658  H67   UOE  58  
UOE  H69  H14  H   0  1  N  N  N  -1.233   6.832  49.227    3.737  -2.531  -2.738  H69   UOE  59  
UOE  H70  H15  H   0  1  N  N  N  -0.149   6.131  47.978    4.857  -1.708  -3.851  H70   UOE  60  
UOE  H73  H16  H   0  1  N  N  N  -1.854  10.852  51.674    7.311   2.459  -4.000  H73   UOE  61  
UOE  H74  H17  H   0  1  N  N  N  -2.635  12.442  49.967    8.751   2.381  -1.979  H74   UOE  62  
UOE  H75  H18  H   0  1  N  N  N  -1.702  14.221  47.441   10.007   1.513  -0.854  H75   UOE  63  
UOE  H76  H19  H   0  1  N  N  N  -2.983  13.638  48.557    9.117   2.833  -0.056  H76   UOE  64  
UOE  H79  H20  H   0  1  N  N  N  -4.325  15.290  44.314   11.225   2.644   3.576  H79   UOE  65  
UOE  H81  H21  H   0  1  N  N  N  -3.658  14.117  43.129    9.803   2.197   4.549  H81   UOE  66  
UOE  H80  H22  H   0  1  N  N  N  -5.014  13.634  44.203   10.798   0.930   3.793  H80   UOE  67  
UOE  H53  H23  H   0  1  N  N  N   4.561  11.061  45.033    0.294  -3.001   2.469  H53   UOE  68  
UOE  H52  H24  H   0  1  N  N  N   4.658  10.433  46.714    0.399  -3.681   0.819  H52   UOE  69  
UOE  H56  H25  H   0  1  N  N  N   7.095   6.534  44.408   -3.009   0.104   0.011  H56   UOE  70  
UOE  H57  H26  H   0  1  N  N  N  12.960   7.661  41.997   -6.454   2.477   0.810  H57   UOE  71  
UOE  H58  H27  H   0  1  N  N  N  11.874  10.194  42.796   -9.230   1.630   0.474  H58   UOE  72  
UOE  H59  H28  H   0  1  N  N  N  10.585   8.991  41.153   -8.486   1.823  -1.868  H59   UOE  73  
UOE  H60  H29  H   0  1  N  N  N  12.062   8.594  40.210   -7.834   3.449  -1.545  H60   UOE  74  
UOE  H68  H30  H   0  1  N  N  N   0.185   8.628  46.297    4.533  -0.787  -0.006  H68   UOE  75  
UOE  H47  H31  H   0  1  N  N  N   0.967   7.989  49.106    3.545  -0.028  -2.646  H47   UOE  76  
UOE  H71  H32  H   0  1  N  N  N  -2.305   6.474  47.206    5.961  -3.384  -2.556  H71   UOE  77  
UOE  H72  H33  H   0  1  N  N  N  -0.536   8.882  50.965    5.241   1.081  -4.043  H72   UOE  78  
UOE  H78  H34  H   0  1  N  N  N  -3.882  15.016  46.682   10.682   0.619   1.348  H78   UOE  79  
UOE  H77  H35  H   0  1  N  N  N  -4.527  13.340  46.687   11.189   2.318   1.186  H77   UOE  80  
UOE  H82  H37  H   0  1  N  N  N  -3.664  11.697  45.093    8.713   0.084   2.700  H82   UOE  81  
UOE  H83  H38  H   0  1  N  N  N  -2.389  12.174  43.921    7.823   1.403   3.498  H83   UOE  82  
UOE  H84  H39  H   0  1  N  N  N  -1.493  10.837  45.823    7.147   2.297   1.296  H84   UOE  83  
UOE  H85  H40  H   0  1  N  N  N  -0.786  12.487  45.739    6.640   0.598   1.457  H85   UOE  84  
#   #
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
UOE  O20  C19  SING  N  N   1  
UOE  O20  C21  SING  N  N   2  
UOE  C19  C18  SING  N  N   3  
UOE  C18  C17  SING  N  N   4  
UOE  C21  C22  SING  N  N   5  
UOE  C22  C17  SING  N  N   6  
UOE  C17  N16  SING  N  N   7  
UOE  N16  C15  SING  N  N   8  
UOE  C15  N14  DOUB  Y  N   9  
UOE  C15  N23  SING  Y  N  10  
UOE  N14  C13  SING  Y  N  11  
UOE  N23  C24  DOUB  Y  N  12  
UOE  C43  N42  SING  N  N  13  
UOE  C13  C8   SING  N  N  14  
UOE  C13  C25  DOUB  Y  N  15  
UOE  C24  C25  SING  Y  N  16  
UOE  C9   C8   DOUB  Y  N  17  
UOE  C9   C10  SING  Y  N  18  
UOE  C8   C7   SING  Y  N  19  
UOE  C25  CL1  SING  N  N  20  
UOE  O12  C11  DOUB  N  N  21  
UOE  C44  N42  SING  N  N  22  
UOE  C44  C45  SING  N  N  23  
UOE  C10  C11  SING  N  N  24  
UOE  C10  C5   DOUB  Y  N  25  
UOE  C11  N3   SING  N  N  26  
UOE  C7   C6   DOUB  Y  N  27  
UOE  C1   C2   SING  N  N  28  
UOE  N42  C41  SING  N  N  29  
UOE  N3   C2   SING  N  N  30  
UOE  N3   C4   SING  N  N  31  
UOE  C5   C6   SING  Y  N  32  
UOE  C5   C4   SING  N  N  33  
UOE  C2   C27  SING  N  N  34  
UOE  C45  N39  SING  N  N  35  
UOE  C41  C40  SING  N  N  36  
UOE  C27  N29  SING  N  N  37  
UOE  C27  O28  DOUB  N  N  38  
UOE  N29  C30  SING  N  N  39  
UOE  O32  C31  SING  N  N  40  
UOE  N39  C40  SING  N  N  41  
UOE  N39  C37  SING  N  N  42  
UOE  N38  C37  DOUB  Y  N  43  
UOE  N38  C33  SING  Y  N  44  
UOE  C31  C30  SING  N  N  45  
UOE  C37  C36  SING  Y  N  46  
UOE  C30  C33  SING  N  N  47  
UOE  C33  C34  DOUB  Y  N  48  
UOE  C36  C35  DOUB  Y  N  49  
UOE  C34  C35  SING  Y  N  50  
UOE  C1   H50  SING  N  N  51  
UOE  C1   H49  SING  N  N  52  
UOE  C1   H51  SING  N  N  53  
UOE  C2   H46  SING  N  N  54  
UOE  C6   H54  SING  N  N  55  
UOE  C7   H55  SING  N  N  56  
UOE  C19  H62  SING  N  N  57  
UOE  C19  H61  SING  N  N  58  
UOE  C21  H63  SING  N  N  59  
UOE  C21  H64  SING  N  N  60  
UOE  C22  H65  SING  N  N  61  
UOE  C22  H66  SING  N  N  62  
UOE  C24  H67  SING  N  N  63  
UOE  C31  H69  SING  N  N  64  
UOE  C31  H70  SING  N  N  65  
UOE  C35  H73  SING  N  N  66  
UOE  C36  H74  SING  N  N  67  
UOE  C40  H75  SING  N  N  68  
UOE  C40  H76  SING  N  N  69  
UOE  C43  H79  SING  N  N  70  
UOE  C43  H81  SING  N  N  71  
UOE  C43  H80  SING  N  N  72  
UOE  C4   H53  SING  N  N  73  
UOE  C4   H52  SING  N  N  74  
UOE  C9   H56  SING  N  N  75  
UOE  N16  H57  SING  N  N  76  
UOE  C17  H58  SING  N  N  77  
UOE  C18  H59  SING  N  N  78  
UOE  C18  H60  SING  N  N  79  
UOE  N29  H68  SING  N  N  80  
UOE  C30  H47  SING  N  N  81  
UOE  O32  H71  SING  N  N  82  
UOE  C34  H72  SING  N  N  83  
UOE  C41  H78  SING  N  N  84  
UOE  C41  H77  SING  N  N  85  
UOE  C44  H82  SING  N  N  86  
UOE  C44  H83  SING  N  N  87  
UOE  C45  H84  SING  N  N  88  
UOE  C45  H85  SING  N  N  89  
#   #
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
UOE  InChI             InChI                 1.03   "InChI=1S/C32H39ClN8O4/c1-20(30(43)37-27(19-42)26-4-3-5-28(36-26)40-12-10-39(2)11-13-40)41-18-22-7-6-21(16-24(22)31(41)44)29-25(33)17-34-32(38-29)35-23-8-14-45-15-9-23/h3-7,16-17,20,23,27,42H,8-15,18-19H2,1-2H3,(H,37,43)(H,34,35,38)/t20-,27-/m1/s1"  
UOE  InChIKey          InChI                 1.03   FOWKCJGRLFZWNL-NFQMXDRXSA-N  
UOE  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H](N1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)C(=O)N[C@H](CO)c5cccc(n5)N6CCN(C)CC6"  
UOE  SMILES            CACTVS                3.385  "C[CH](N1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)C(=O)N[CH](CO)c5cccc(n5)N6CCN(C)CC6"  
UOE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@H](C(=O)N[C@H](CO)c1cccc(n1)N2CCN(CC2)C)N3Cc4ccc(cc4C3=O)c5c(cnc(n5)NC6CCOCC6)Cl"  
UOE  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C(=O)NC(CO)c1cccc(n1)N2CCN(CC2)C)N3Cc4ccc(cc4C3=O)c5c(cnc(n5)NC6CCOCC6)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          UOE
_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       "(2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-2-oxidanyl-ethyl]propanamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UOE  "Create component"  2021-03-03  PDBE  
UOE  "Initial release"   2021-10-06  RCSB  
##
