data_UXT
#

_chem_comp.id                                   UXT
_chem_comp.name                                 "4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-[6-[(phenylmethyl)amino]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                              "C33 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                       553.741
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UXT
_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       7O0M
_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
UXT  C10  C1   C  0  1  Y  N  N  14.537  -23.407  -14.928    4.498   2.294  -0.063  C10  UXT   1  
UXT  C13  C2   C  0  1  Y  N  N  14.445  -22.223  -14.208    3.422   1.562  -0.548  C13  UXT   2  
UXT  C15  C3   C  0  1  N  N  N  13.482  -21.098  -12.161    1.137   1.079  -0.915  C15  UXT   3  
UXT  C17  C4   C  0  1  N  N  N  11.381  -19.497  -13.076   -0.317   0.951   1.112  C17  UXT   4  
UXT  C20  C5   C  0  1  N  N  N  11.048  -18.806  -10.277   -2.689   0.891  -0.549  C20  UXT   5  
UXT  C22  C6   C  0  1  Y  N  N  10.086  -16.690  -11.164   -3.973   0.559   1.395  C22  UXT   6  
UXT  C24  C7   C  0  1  Y  N  N   9.853  -14.912   -9.716   -5.386   1.381   3.019  C24  UXT   7  
UXT  C26  C8   C  0  1  Y  N  N   9.191  -14.642  -11.938   -6.310   0.065   1.368  C26  UXT   8  
UXT  C28  C9   C  0  1  N  N  N   8.149  -14.093  -14.290   -7.270  -1.348  -0.415  C28  UXT   9  
UXT  C01  C10  C  0  1  N  N  N  22.256  -24.524  -13.999    9.399  -3.827   2.088  C01  UXT  10  
UXT  C02  C11  C  0  1  N  N  N  21.172  -24.509  -15.066    8.986  -3.028   0.851  C02  UXT  11  
UXT  C03  C12  C  0  1  N  N  N  21.290  -25.719  -16.001    9.281  -3.845  -0.408  C03  UXT  12  
UXT  C04  C13  C  0  1  N  N  N  19.869  -24.504  -14.315    7.488  -2.717   0.919  C04  UXT  13  
UXT  C05  C14  C  0  1  N  N  N  18.753  -24.181  -15.266    7.093  -1.865  -0.290  C05  UXT  14  
UXT  C07  C15  C  0  1  N  N  N  17.849  -22.906  -16.745    7.420   0.284  -1.355  C07  UXT  15  
UXT  C08  C16  C  0  1  Y  N  N  16.624  -22.682  -15.864    6.011   0.735  -1.070  C08  UXT  16  
UXT  C09  C17  C  0  1  Y  N  N  15.622  -23.639  -15.760    5.789   1.878  -0.325  C09  UXT  17  
UXT  C11  C18  C  0  1  Y  N  N  16.549  -21.499  -15.144    4.942  -0.003  -1.546  C11  UXT  18  
UXT  C12  C19  C  0  1  Y  N  N  15.450  -21.267  -14.319    3.649   0.410  -1.292  C12  UXT  19  
UXT  C16  C20  C  0  1  N  N  N  12.129  -20.385  -12.018   -0.251   1.393  -0.353  C16  UXT  20  
UXT  C18  C21  C  0  1  N  N  N  10.169  -18.734  -12.549   -1.725   1.206   1.653  C18  UXT  21  
UXT  C19  C22  C  0  1  N  N  N  12.259  -19.683  -10.636   -1.309   0.627  -1.154  C19  UXT  22  
UXT  C29  C23  C  0  1  Y  N  N   6.736  -14.672  -14.370   -8.613  -1.898  -0.821  C29  UXT  23  
UXT  C30  C24  C  0  1  Y  N  N   6.170  -14.874  -15.624   -9.033  -3.123  -0.337  C30  UXT  24  
UXT  C31  C25  C  0  1  Y  N  N   4.902  -15.412  -15.702  -10.265  -3.628  -0.709  C31  UXT  25  
UXT  C32  C26  C  0  1  Y  N  N   4.198  -15.751  -14.557  -11.077  -2.908  -1.566  C32  UXT  26  
UXT  C33  C27  C  0  1  Y  N  N   4.760  -15.541  -13.311  -10.657  -1.683  -2.049  C33  UXT  27  
UXT  C34  C28  C  0  1  Y  N  N   6.036  -15.002  -13.212   -9.427  -1.176  -1.673  C34  UXT  28  
UXT  C35  C29  C  0  1  Y  N  N   9.563  -15.934  -12.191   -5.053  -0.075   0.788  C35  UXT  29  
UXT  C37  C30  C  0  1  N  N  N  12.137  -22.897  -13.383    1.904   3.359  -0.754  C37  UXT  30  
UXT  C38  C31  C  0  1  N  N  N  11.127  -22.597  -12.273    0.456   3.734  -0.608  C38  UXT  31  
UXT  C40  C32  C  0  1  N  N  N  19.956  -22.987  -16.687    9.309  -0.891  -0.400  C40  UXT  32  
UXT  C41  C33  C  0  1  N  N  N  21.307  -23.281  -15.972    9.770  -1.714   0.805  C41  UXT  33  
UXT  N06  N1   N  0  1  N  N  N  18.874  -23.031  -15.916    7.871  -0.619  -0.287  N06  UXT  34  
UXT  N14  N2   N  0  1  N  N  N  13.310  -21.994  -13.328    2.116   1.982  -0.289  N14  UXT  35  
UXT  N21  N3   N  0  1  N  N  N  10.499  -18.073  -11.354   -2.701   0.454   0.853  N21  UXT  36  
UXT  N23  N4   N  0  1  Y  N  N  10.223  -16.191   -9.948   -4.180   1.272   2.501  N23  UXT  37  
UXT  N25  N5   N  0  1  Y  N  N   9.350  -14.152  -10.715   -6.434   0.796   2.475  N25  UXT  38  
UXT  N27  N6   N  0  1  N  N  N   8.618  -13.734  -12.949   -7.418  -0.547   0.802  N27  UXT  39  
UXT  N36  N7   N  0  1  N  N  N  11.144  -21.329  -11.609   -0.513   2.827  -0.443  N36  UXT  40  
UXT  O39  O1   O  0  1  N  N  N  10.316  -23.423  -11.965    0.153   4.907  -0.641  O39  UXT  41  
UXT  H1   H1   H  0  1  N  N  N  13.759  -24.151  -14.840    4.326   3.190   0.515  H1   UXT  42  
UXT  H2   H2   H  0  1  N  N  N  13.712  -21.679  -11.256    1.397   0.045  -0.689  H2   UXT  43  
UXT  H3   H3   H  0  1  N  N  N  14.287  -20.371  -12.345    1.137   1.228  -1.995  H3   UXT  44  
UXT  H4   H4   H  0  1  N  N  N  11.041  -20.153  -13.891   -0.086  -0.112   1.182  H4   UXT  45  
UXT  H5   H5   H  0  1  N  N  N  12.099  -18.763  -13.472    0.406   1.520   1.697  H5   UXT  46  
UXT  H6   H6   H  0  1  N  N  N  11.363  -18.091   -9.503   -2.910   1.957  -0.599  H6   UXT  47  
UXT  H7   H7   H  0  1  N  N  N  10.261  -19.460   -9.874   -3.443   0.338  -1.108  H7   UXT  48  
UXT  H8   H8   H  0  1  N  N  N   9.960  -14.494   -8.726   -5.520   1.966   3.917  H8   UXT  49  
UXT  H9   H9   H  0  1  N  N  N   8.843  -14.841  -14.701   -6.582  -2.172  -0.227  H9   UXT  50  
UXT  H10  H10  H  0  1  N  N  N   8.177  -13.186  -14.911   -6.877  -0.723  -1.217  H10  UXT  51  
UXT  H11  H11  H  0  1  N  N  N  22.142  -23.645  -13.348    8.835  -4.760   2.122  H11  UXT  52  
UXT  H12  H12  H  0  1  N  N  N  22.165  -25.440  -13.397   10.465  -4.048   2.038  H12  UXT  53  
UXT  H13  H13  H  0  1  N  N  N  23.245  -24.498  -14.481    9.190  -3.244   2.984  H13  UXT  54  
UXT  H14  H14  H  0  1  N  N  N  21.202  -26.646  -15.415    8.989  -3.273  -1.289  H14  UXT  55  
UXT  H15  H15  H  0  1  N  N  N  20.487  -25.682  -16.752   10.347  -4.066  -0.456  H15  UXT  56  
UXT  H16  H16  H  0  1  N  N  N  22.266  -25.697  -16.507    8.718  -4.778  -0.377  H16  UXT  57  
UXT  H17  H17  H  0  1  N  N  N  19.906  -23.745  -13.519    6.922  -3.648   0.908  H17  UXT  58  
UXT  H18  H18  H  0  1  N  N  N  19.697  -25.495  -13.869    7.271  -2.170   1.837  H18  UXT  59  
UXT  H19  H19  H  0  1  N  N  N  17.816  -24.149  -14.691    7.297  -2.419  -1.206  H19  UXT  60  
UXT  H20  H20  H  0  1  N  N  N  18.698  -24.988  -16.011    6.030  -1.630  -0.236  H20  UXT  61  
UXT  H21  H21  H  0  1  N  N  N  18.001  -22.047  -17.415    7.449  -0.240  -2.310  H21  UXT  62  
UXT  H22  H22  H  0  1  N  N  N  17.728  -23.821  -17.344    8.078   1.153  -1.397  H22  UXT  63  
UXT  H23  H23  H  0  1  N  N  N  15.688  -24.558  -16.324    6.626   2.447   0.052  H23  UXT  64  
UXT  H24  H24  H  0  1  N  N  N  17.336  -20.763  -15.222    5.118  -0.900  -2.120  H24  UXT  65  
UXT  H25  H25  H  0  1  N  N  N  15.378  -20.343  -13.764    2.814  -0.166  -1.663  H25  UXT  66  
UXT  H26  H26  H  0  1  N  N  N   9.850  -17.994  -13.298   -1.780   0.880   2.692  H26  UXT  67  
UXT  H27  H27  H  0  1  N  N  N   9.348  -19.441  -12.359   -1.950   2.270   1.594  H27  UXT  68  
UXT  H28  H28  H  0  1  N  N  N  12.370  -20.456   -9.862   -1.092  -0.440  -1.116  H28  UXT  69  
UXT  H29  H29  H  0  1  N  N  N  13.157  -19.048  -10.651   -1.295   0.965  -2.191  H29  UXT  70  
UXT  H30  H30  H  0  1  N  N  N   6.713  -14.614  -16.521   -8.399  -3.685   0.332  H30  UXT  71  
UXT  H31  H31  H  0  1  N  N  N   4.451  -15.572  -16.670  -10.593  -4.585  -0.331  H31  UXT  72  
UXT  H32  H32  H  0  1  N  N  N   3.210  -16.179  -14.638  -12.039  -3.302  -1.857  H32  UXT  73  
UXT  H33  H33  H  0  1  N  N  N   4.208  -15.795  -12.418  -11.291  -1.120  -2.719  H33  UXT  74  
UXT  H34  H34  H  0  1  N  N  N   6.483  -14.840  -12.242   -9.101  -0.217  -2.048  H34  UXT  75  
UXT  H35  H35  H  0  1  N  N  N   9.449  -16.355  -13.179   -4.919  -0.661  -0.109  H35  UXT  76  
UXT  H36  H36  H  0  1  N  N  N  11.640  -22.775  -14.357    2.193   3.436  -1.803  H36  UXT  77  
UXT  H37  H37  H  0  1  N  N  N  12.484  -23.936  -13.276    2.515   4.040  -0.162  H37  UXT  78  
UXT  H38  H38  H  0  1  N  N  N  20.018  -21.980  -17.125    9.856   0.052  -0.427  H38  UXT  79  
UXT  H39  H39  H  0  1  N  N  N  19.830  -23.729  -17.489    9.503  -1.449  -1.316  H39  UXT  80  
UXT  H40  H40  H  0  1  N  N  N  22.084  -23.471  -16.727    9.590  -1.150   1.721  H40  UXT  81  
UXT  H41  H41  H  0  1  N  N  N  21.593  -22.410  -15.363   10.835  -1.928   0.714  H41  UXT  82  
UXT  H43  H43  H  0  1  N  N  N   9.321  -13.039  -13.099   -8.291  -0.444   1.212  H43  UXT  83  
UXT  H44  H44  H  0  1  N  N  N  10.489  -21.114  -10.885   -1.430   3.135  -0.380  H44  UXT  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
UXT  C07  N06  SING  N  N   1  
UXT  C07  C08  SING  N  N   2  
UXT  C40  C41  SING  N  N   3  
UXT  C40  N06  SING  N  N   4  
UXT  C03  C02  SING  N  N   5  
UXT  C41  C02  SING  N  N   6  
UXT  N06  C05  SING  N  N   7  
UXT  C08  C09  DOUB  Y  N   8  
UXT  C08  C11  SING  Y  N   9  
UXT  C09  C10  SING  Y  N  10  
UXT  C31  C30  DOUB  Y  N  11  
UXT  C31  C32  SING  Y  N  12  
UXT  C30  C29  SING  Y  N  13  
UXT  C05  C04  SING  N  N  14  
UXT  C11  C12  DOUB  Y  N  15  
UXT  C02  C04  SING  N  N  16  
UXT  C02  C01  SING  N  N  17  
UXT  C10  C13  DOUB  Y  N  18  
UXT  C32  C33  DOUB  Y  N  19  
UXT  C29  C28  SING  N  N  20  
UXT  C29  C34  DOUB  Y  N  21  
UXT  C12  C13  SING  Y  N  22  
UXT  C28  N27  SING  N  N  23  
UXT  C13  N14  SING  N  N  24  
UXT  C37  N14  SING  N  N  25  
UXT  C37  C38  SING  N  N  26  
UXT  N14  C15  SING  N  N  27  
UXT  C33  C34  SING  Y  N  28  
UXT  C17  C18  SING  N  N  29  
UXT  C17  C16  SING  N  N  30  
UXT  N27  C26  SING  N  N  31  
UXT  C18  N21  SING  N  N  32  
UXT  C38  O39  DOUB  N  N  33  
UXT  C38  N36  SING  N  N  34  
UXT  C35  C26  DOUB  Y  N  35  
UXT  C35  C22  SING  Y  N  36  
UXT  C15  C16  SING  N  N  37  
UXT  C16  N36  SING  N  N  38  
UXT  C16  C19  SING  N  N  39  
UXT  C26  N25  SING  Y  N  40  
UXT  N21  C22  SING  N  N  41  
UXT  N21  C20  SING  N  N  42  
UXT  C22  N23  DOUB  Y  N  43  
UXT  N25  C24  DOUB  Y  N  44  
UXT  C19  C20  SING  N  N  45  
UXT  N23  C24  SING  Y  N  46  
UXT  C10  H1   SING  N  N  47  
UXT  C15  H2   SING  N  N  48  
UXT  C15  H3   SING  N  N  49  
UXT  C17  H4   SING  N  N  50  
UXT  C17  H5   SING  N  N  51  
UXT  C20  H6   SING  N  N  52  
UXT  C20  H7   SING  N  N  53  
UXT  C24  H8   SING  N  N  54  
UXT  C28  H9   SING  N  N  55  
UXT  C28  H10  SING  N  N  56  
UXT  C01  H11  SING  N  N  57  
UXT  C01  H12  SING  N  N  58  
UXT  C01  H13  SING  N  N  59  
UXT  C03  H14  SING  N  N  60  
UXT  C03  H15  SING  N  N  61  
UXT  C03  H16  SING  N  N  62  
UXT  C04  H17  SING  N  N  63  
UXT  C04  H18  SING  N  N  64  
UXT  C05  H19  SING  N  N  65  
UXT  C05  H20  SING  N  N  66  
UXT  C07  H21  SING  N  N  67  
UXT  C07  H22  SING  N  N  68  
UXT  C09  H23  SING  N  N  69  
UXT  C11  H24  SING  N  N  70  
UXT  C12  H25  SING  N  N  71  
UXT  C18  H26  SING  N  N  72  
UXT  C18  H27  SING  N  N  73  
UXT  C19  H28  SING  N  N  74  
UXT  C19  H29  SING  N  N  75  
UXT  C30  H30  SING  N  N  76  
UXT  C31  H31  SING  N  N  77  
UXT  C32  H32  SING  N  N  78  
UXT  C33  H33  SING  N  N  79  
UXT  C34  H34  SING  N  N  80  
UXT  C35  H35  SING  N  N  81  
UXT  C37  H36  SING  N  N  82  
UXT  C37  H37  SING  N  N  83  
UXT  C40  H38  SING  N  N  84  
UXT  C40  H39  SING  N  N  85  
UXT  C41  H40  SING  N  N  86  
UXT  C41  H41  SING  N  N  87  
UXT  N27  H43  SING  N  N  88  
UXT  N36  H44  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
UXT  InChI             InChI                 1.03   "InChI=1S/C33H43N7O/c1-32(2)12-16-38(17-13-32)22-27-8-10-28(11-9-27)40-23-31(41)37-33(24-40)14-18-39(19-15-33)30-20-29(35-25-36-30)34-21-26-6-4-3-5-7-26/h3-11,20,25H,12-19,21-24H2,1-2H3,(H,37,41)(H,34,35,36)"  
UXT  InChIKey          InChI                 1.03   SMOMNPRYHLVUTG-UHFFFAOYSA-N  
UXT  SMILES_CANONICAL  CACTVS                3.385  "CC1(C)CCN(CC1)Cc2ccc(cc2)N3CC(=O)NC4(CCN(CC4)c5cc(NCc6ccccc6)ncn5)C3"  
UXT  SMILES            CACTVS                3.385  "CC1(C)CCN(CC1)Cc2ccc(cc2)N3CC(=O)NC4(CCN(CC4)c5cc(NCc6ccccc6)ncn5)C3"  
UXT  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC1(CCN(CC1)Cc2ccc(cc2)N3CC(=O)NC4(C3)CCN(CC4)c5cc(ncn5)NCc6ccccc6)C"  
UXT  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1(CCN(CC1)Cc2ccc(cc2)N3CC(=O)NC4(C3)CCN(CC4)c5cc(ncn5)NCc6ccccc6)C"  
#
_pdbx_chem_comp_identifier.comp_id          UXT
_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-[(phenylmethyl)amino]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
UXT  "Create component"  2021-03-26  PDBE  
UXT  "Initial release"   2021-09-15  RCSB  
##
