data_UZ6
# 
_chem_comp.id                                    UZ6 
_chem_comp.name                                  "1-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azanylpropyl)amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-ethyl-urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H40 N14 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-07 
_chem_comp.pdbx_modified_date                    2025-03-14 
_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                        696.717 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UZ6 
_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        8QG4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
UZ6 N1  N1  N 0 1 N N N N N N 16.595 7.025  12.722 3.794  3.198  0.384  N1  UZ6 1  
UZ6 C7  C1  C 0 1 N N S N N N 18.702 8.010  15.749 5.290  0.856  -2.210 C7  UZ6 2  
UZ6 C8  C2  C 0 1 Y N N N N N 18.753 11.411 12.863 2.936  -2.099 -0.096 C8  UZ6 3  
UZ6 N2  N2  N 0 1 Y N N N N N 19.757 10.613 13.398 4.305  -1.996 -0.075 N2  UZ6 4  
UZ6 C9  C3  C 0 1 Y N N N N N 20.587 12.352 12.336 3.676  -3.977 0.712  C9  UZ6 5  
UZ6 O1  O1  O 0 1 N N N N N N 19.052 8.418  13.439 4.547  0.382  0.022  O1  UZ6 6  
UZ6 C1  C4  C 0 1 N N N N N N 15.799 4.112  10.685 1.708  5.812  1.910  C1  UZ6 7  
UZ6 O5  O2  O 0 1 N N N N N N 18.058 10.359 7.979  -6.051 1.390  -2.570 O5  UZ6 8  
UZ6 C5  C5  C 0 1 N N R N N N 19.676 9.416  14.203 5.095  -0.842 -0.513 C5  UZ6 9  
UZ6 C6  C6  C 0 1 N N R N N N 18.878 9.499  15.506 4.978  -0.651 -2.046 C6  UZ6 10 
UZ6 N3  N3  N 0 1 Y N N N N N 19.203 12.480 12.231 2.576  -3.272 0.370  N3  UZ6 11 
UZ6 C4  C7  C 0 1 N N R N N N 18.385 7.509  14.348 5.016  1.452  -0.815 C4  UZ6 12 
UZ6 O4  O3  O 0 1 N N N N N N 16.175 8.418  9.999  -3.220 0.199  -0.708 O4  UZ6 13 
UZ6 C3  C8  C 0 1 N N N N N N 16.904 7.528  14.051 3.945  2.541  -0.916 C3  UZ6 14 
UZ6 O3  O4  O 0 1 N N N N N N 19.904 7.445  16.223 6.657  1.051  -2.577 O3  UZ6 15 
UZ6 C2  C9  C 0 1 N N N N N N 16.394 5.728  12.458 2.934  4.227  0.524  C2  UZ6 16 
UZ6 N4  N4  N 0 1 Y N N N N N 22.172 10.779 13.313 6.011  -3.647 0.685  N4  UZ6 17 
UZ6 N   N5  N 0 1 N N N N N N 15.986 5.475  11.195 2.719  4.766  1.740  N   UZ6 18 
UZ6 C   C10 C 0 1 N N N N N N 17.120 3.356  10.544 1.597  6.179  3.391  C   UZ6 19 
UZ6 O   O5  O 0 1 N N N N N N 16.553 4.846  13.308 2.351  4.667  -0.448 O   UZ6 20 
UZ6 C10 C11 C 0 1 Y N N N N N 20.937 11.212 13.045 4.795  -3.172 0.433  C10 UZ6 21 
UZ6 C11 C12 C 0 1 Y N N N N N 23.087 11.604 12.796 6.170  -4.853 1.190  C11 UZ6 22 
UZ6 C12 C13 C 0 1 Y N N N N N 21.643 13.136 11.835 3.898  -5.259 1.250  C12 UZ6 23 
UZ6 C13 C14 C 0 1 N N N N N N 17.389 11.053 12.955 2.038  -1.081 -0.552 C13 UZ6 24 
UZ6 C14 C15 C 0 1 N N N N N N 16.220 10.815 12.942 1.302  -0.246 -0.925 C14 UZ6 25 
UZ6 C15 C16 C 0 1 N N N N N N 14.801 10.433 13.026 0.379  0.800  -1.394 C15 UZ6 26 
UZ6 C16 C17 C 0 1 N N N N N N 13.114 8.819  12.474 0.231  1.883  0.767  C16 UZ6 27 
UZ6 C17 C18 C 0 1 N N N N N N 13.258 7.736  13.503 -0.576 1.842  2.066  C17 UZ6 28 
UZ6 C18 C19 C 0 1 N N N N N N 11.985 7.549  14.310 0.157  2.636  3.148  C18 UZ6 29 
UZ6 C19 C20 C 0 1 N N N N N N 14.330 9.800  10.674 -1.620 2.026  -0.788 C19 UZ6 30 
UZ6 C20 C21 C 0 1 N N R N N N 15.699 9.772  10.029 -2.597 1.157  -1.581 C20 UZ6 31 
UZ6 C21 C22 C 0 1 N N R N N N 17.198 8.374  9.007  -4.568 0.007  -1.187 C21 UZ6 32 
UZ6 C22 C23 C 0 1 N N R N N N 16.933 9.493  8.007  -5.018 1.436  -1.584 C22 UZ6 33 
UZ6 C23 C24 C 0 1 N N S N N N 15.658 10.159 8.558  -3.718 2.034  -2.172 C23 UZ6 34 
UZ6 C24 C25 C 0 1 Y N N N N N 16.203 6.470  7.669  -5.226 -0.381 1.218  C24 UZ6 35 
UZ6 C25 C26 C 0 1 Y N N N N N 17.830 5.106  7.629  -7.042 -1.546 0.999  C25 UZ6 36 
UZ6 C26 C27 C 0 1 Y N N N N N 18.256 6.190  8.375  -6.570 -1.259 -0.293 C26 UZ6 37 
UZ6 C27 C28 C 0 1 Y N N N N N 20.263 5.325  8.657  -8.354 -2.404 -1.180 C27 UZ6 38 
UZ6 C28 C29 C 0 1 Y N N N N N 18.766 4.069  7.425  -8.223 -2.296 1.122  C28 UZ6 39 
UZ6 N10 N6  N 0 1 Y N N N N N 16.530 5.295  7.185  -6.179 -0.976 1.875  N10 UZ6 40 
UZ6 N11 N7  N 0 1 Y N N N N N 19.462 6.362  8.925  -7.252 -1.704 -1.343 N11 UZ6 41 
UZ6 N12 N8  N 0 1 Y N N N N N 19.996 4.216  7.958  -8.836 -2.699 0.014  N12 UZ6 42 
UZ6 N13 N9  N 0 1 N N N N N N 18.509 2.970  6.709  -8.736 -2.610 2.369  N13 UZ6 43 
UZ6 N5  N10 N 0 1 Y N N N N N 22.902 12.721 12.087 5.151  -5.645 1.468  N5  UZ6 44 
UZ6 N6  N11 N 0 1 N N N N N N 21.475 14.281 11.167 2.837  -6.096 1.545  N6  UZ6 45 
UZ6 N7  N12 N 0 1 N N N N N N 14.409 9.393  12.092 -0.513 1.194  -0.295 N7  UZ6 46 
UZ6 N8  N13 N 0 1 N N N N N N 12.270 6.863  15.597 -0.618 2.597  4.395  N8  UZ6 47 
UZ6 N9  N14 N 0 1 Y N N N N N 17.196 7.063  8.401  -5.422 -0.526 -0.123 N9  UZ6 48 
UZ6 O2  O6  O 0 1 N N N N N N 19.659 10.132 16.503 5.944  -1.449 -2.734 O2  UZ6 49 
UZ6 O6  O7  O 0 1 N N N N N N 15.677 11.564 8.373  -3.726 1.942  -3.598 O6  UZ6 50 
UZ6 H17 H1  H 0 1 N N N N N N 16.529 7.680  11.969 4.310  2.892  1.146  H17 UZ6 51 
UZ6 H3  H2  H 0 1 N N N N N N 17.856 7.825  16.428 4.629  1.304  -2.952 H3  UZ6 52 
UZ6 H14 H3  H 0 1 N N N N N N 15.317 4.167  9.698  1.998  6.694  1.337  H14 UZ6 53 
UZ6 H15 H4  H 0 1 N N N N N N 15.149 3.561  11.380 0.745  5.448  1.553  H15 UZ6 54 
UZ6 H35 H5  H 0 1 N N N N N N 17.903 11.061 7.358  -6.366 2.260  -2.851 H35 UZ6 55 
UZ6 H1  H6  H 0 1 N N N N N N 20.696 9.093  14.458 6.137  -0.958 -0.216 H1  UZ6 56 
UZ6 H2  H7  H 0 1 N N N N N N 17.909 9.993  15.345 3.970  -0.880 -2.391 H2  UZ6 57 
UZ6 H   H8  H 0 1 N N N N N N 18.774 6.487  14.226 5.934  1.872  -0.405 H   UZ6 58 
UZ6 H19 H9  H 0 1 N N N N N N 16.542 8.564  14.129 2.996  2.091  -1.208 H19 UZ6 59 
UZ6 H18 H10 H 0 1 N N N N N N 16.387 6.902  14.794 4.244  3.276  -1.663 H18 UZ6 60 
UZ6 H21 H11 H 0 1 N N N N N N 19.781 6.515  16.371 6.885  0.695  -3.446 H21 UZ6 61 
UZ6 H16 H12 H 0 1 N N N N N N 15.805 6.246  10.585 3.235  4.462  2.503  H16 UZ6 62 
UZ6 H12 H13 H 0 1 N N N N N N 16.925 2.344  10.160 2.560  6.544  3.748  H12 UZ6 63 
UZ6 H11 H14 H 0 1 N N N N N N 17.777 3.893  9.844  0.845  6.958  3.517  H11 UZ6 64 
UZ6 H13 H15 H 0 1 N N N N N N 17.609 3.287  11.527 1.308  5.298  3.963  H13 UZ6 65 
UZ6 H22 H16 H 0 1 N N N N N N 24.116 11.331 12.976 7.172  -5.207 1.383  H22 UZ6 66 
UZ6 H25 H17 H 0 1 N N N N N N 14.600 10.074 14.046 0.951  1.667  -1.726 H25 UZ6 67 
UZ6 H26 H18 H 0 1 N N N N N N 14.191 11.326 12.824 -0.214 0.417  -2.224 H26 UZ6 68 
UZ6 H27 H19 H 0 1 N N N N N N 12.480 9.618  12.886 0.401  2.920  0.477  H27 UZ6 69 
UZ6 H28 H20 H 0 1 N N N N N N 12.635 8.396  11.578 1.190  1.387  0.919  H28 UZ6 70 
UZ6 H30 H21 H 0 1 N N N N N N 13.498 6.791  12.994 -1.560 2.280  1.896  H30 UZ6 71 
UZ6 H29 H22 H 0 1 N N N N N N 14.077 8.002  14.187 -0.691 0.807  2.389  H29 UZ6 72 
UZ6 H31 H23 H 0 1 N N N N N N 11.542 8.534  14.517 1.141  2.198  3.317  H31 UZ6 73 
UZ6 H32 H24 H 0 1 N N N N N N 11.275 6.943  13.728 0.272  3.671  2.824  H32 UZ6 74 
UZ6 H33 H25 H 0 1 N N N N N N 13.664 9.108  10.137 -1.225 2.810  -1.433 H33 UZ6 75 
UZ6 H34 H26 H 0 1 N N N N N N 13.924 10.821 10.614 -2.139 2.477  0.058  H34 UZ6 76 
UZ6 H7  H27 H 0 1 N N N N N N 16.391 10.430 10.575 -2.068 0.639  -2.381 H7  UZ6 77 
UZ6 H8  H28 H 0 1 N N N N N N 18.176 8.556  9.477  -4.577 -0.653 -2.055 H8  UZ6 78 
UZ6 H9  H29 H 0 1 N N N N N N 16.729 9.067  7.014  -5.345 1.998  -0.708 H9  UZ6 79 
UZ6 H10 H30 H 0 1 N N N N N N 14.775 9.708  8.081  -3.597 3.070  -1.857 H10 UZ6 80 
UZ6 H37 H31 H 0 1 N N N N N N 15.239 6.927  7.505  -4.403 0.154  1.669  H37 UZ6 81 
UZ6 H38 H32 H 0 1 N N N N N N 21.263 5.392  9.060  -8.885 -2.750 -2.054 H38 UZ6 82 
UZ6 H40 H33 H 0 1 N N N N N N 19.325 2.392  6.680  -8.279 -2.311 3.171  H40 UZ6 83 
UZ6 H39 H34 H 0 1 N N N N N N 17.757 2.465  7.133  -9.552 -3.129 2.441  H39 UZ6 84 
UZ6 H24 H35 H 0 1 N N N N N N 22.368 14.673 10.946 1.928  -5.802 1.382  H24 UZ6 85 
UZ6 H23 H36 H 0 1 N N N N N N 20.971 14.103 10.322 3.003  -6.977 1.916  H23 UZ6 86 
UZ6 H6  H38 H 0 1 N N N N N N 11.420 6.751  16.111 -0.154 3.115  5.126  H6  UZ6 87 
UZ6 H4  H39 H 0 1 N N N N N N 12.670 5.965  15.414 -1.556 2.939  4.249  H4  UZ6 88 
UZ6 H20 H41 H 0 1 N N N N N N 19.162 10.182 17.311 5.910  -1.363 -3.697 H20 UZ6 89 
UZ6 H36 H42 H 0 1 N N N N N N 14.878 11.941 8.723  -4.447 2.429  -4.020 H36 UZ6 90 
# 
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 
UZ6 C   C1  SING N N 1  
UZ6 C1  N   SING N N 2  
UZ6 N   C2  SING N N 3  
UZ6 C2  O   DOUB N N 4  
UZ6 N1  C2  SING N N 5  
UZ6 C3  N1  SING N N 6  
UZ6 C4  C3  SING N N 7  
UZ6 C4  O1  SING N N 8  
UZ6 O1  C5  SING N N 9  
UZ6 C5  C6  SING N N 10 
UZ6 O2  C6  SING N N 11 
UZ6 C6  C7  SING N N 12 
UZ6 C7  C4  SING N N 13 
UZ6 O3  C7  SING N N 14 
UZ6 N2  C5  SING N N 15 
UZ6 N2  C8  SING Y N 16 
UZ6 C8  N3  DOUB Y N 17 
UZ6 N3  C9  SING Y N 18 
UZ6 C9  C10 DOUB Y N 19 
UZ6 C10 N2  SING Y N 20 
UZ6 N4  C10 SING Y N 21 
UZ6 C11 N4  DOUB Y N 22 
UZ6 N5  C11 SING Y N 23 
UZ6 C12 N5  DOUB Y N 24 
UZ6 C9  C12 SING Y N 25 
UZ6 N6  C12 SING N N 26 
UZ6 C13 C8  SING N N 27 
UZ6 C14 C13 TRIP N N 28 
UZ6 C15 C14 SING N N 29 
UZ6 N7  C15 SING N N 30 
UZ6 C16 N7  SING N N 31 
UZ6 C17 C16 SING N N 32 
UZ6 C18 C17 SING N N 33 
UZ6 N8  C18 SING N N 34 
UZ6 C19 N7  SING N N 35 
UZ6 C20 C19 SING N N 36 
UZ6 C20 O4  SING N N 37 
UZ6 O4  C21 SING N N 38 
UZ6 C21 C22 SING N N 39 
UZ6 O5  C22 SING N N 40 
UZ6 C22 C23 SING N N 41 
UZ6 C23 C20 SING N N 42 
UZ6 O6  C23 SING N N 43 
UZ6 N9  C21 SING N N 44 
UZ6 N9  C24 SING Y N 45 
UZ6 C24 N10 DOUB Y N 46 
UZ6 N10 C25 SING Y N 47 
UZ6 C25 C26 DOUB Y N 48 
UZ6 C26 N9  SING Y N 49 
UZ6 N11 C26 SING Y N 50 
UZ6 C27 N11 DOUB Y N 51 
UZ6 N12 C27 SING Y N 52 
UZ6 C28 N12 DOUB Y N 53 
UZ6 C25 C28 SING Y N 54 
UZ6 N13 C28 SING N N 55 
UZ6 N1  H17 SING N N 56 
UZ6 C7  H3  SING N N 57 
UZ6 C1  H14 SING N N 58 
UZ6 C1  H15 SING N N 59 
UZ6 O5  H35 SING N N 60 
UZ6 C5  H1  SING N N 61 
UZ6 C6  H2  SING N N 62 
UZ6 C4  H   SING N N 63 
UZ6 C3  H19 SING N N 64 
UZ6 C3  H18 SING N N 65 
UZ6 O3  H21 SING N N 66 
UZ6 N   H16 SING N N 67 
UZ6 C   H12 SING N N 68 
UZ6 C   H11 SING N N 69 
UZ6 C   H13 SING N N 70 
UZ6 C11 H22 SING N N 71 
UZ6 C15 H25 SING N N 72 
UZ6 C15 H26 SING N N 73 
UZ6 C16 H27 SING N N 74 
UZ6 C16 H28 SING N N 75 
UZ6 C17 H30 SING N N 76 
UZ6 C17 H29 SING N N 77 
UZ6 C18 H31 SING N N 78 
UZ6 C18 H32 SING N N 79 
UZ6 C19 H33 SING N N 80 
UZ6 C19 H34 SING N N 81 
UZ6 C20 H7  SING N N 82 
UZ6 C21 H8  SING N N 83 
UZ6 C22 H9  SING N N 84 
UZ6 C23 H10 SING N N 85 
UZ6 C24 H37 SING N N 86 
UZ6 C27 H38 SING N N 87 
UZ6 N13 H40 SING N N 88 
UZ6 N13 H39 SING N N 89 
UZ6 N6  H24 SING N N 90 
UZ6 N6  H23 SING N N 91 
UZ6 N8  H6  SING N N 92 
UZ6 N8  H4  SING N N 93 
UZ6 O2  H20 SING N N 94 
UZ6 O6  H36 SING N N 95 
# 
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 
UZ6 InChI            InChI                1.06  "InChI=1S/C29H40N14O7/c1-2-33-29(48)34-9-14-19(44)22(47)28(49-14)43-16(40-18-24(32)36-12-38-26(18)43)5-3-7-41(8-4-6-30)10-15-20(45)21(46)27(50-15)42-13-39-17-23(31)35-11-37-25(17)42/h11-15,19-22,27-28,44-47H,2,4,6-10,30H2,1H3,(H2,31,35,37)(H2,32,36,38)(H2,33,34,48)/t14-,15-,19-,20-,21-,22-,27-,28-/m1/s1" 
UZ6 InChIKey         InChI                1.06  NLIDPGPXZZCUQI-VYHVXXRISA-N                                                                                                                                                                                                                                                                                       
UZ6 SMILES_CANONICAL CACTVS               3.385 "CCNC(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCN(CCCN)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56"                                                                                                                                                                                            
UZ6 SMILES           CACTVS               3.385 "CCNC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCN(CCCN)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56"                                                                                                                                                                                                      
UZ6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCNC(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)n2c(nc3c2ncnc3N)C#CCN(CCCN)C[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O"                                                                                                                                                                                          
UZ6 SMILES           "OpenEye OEToolkits" 2.0.7 "CCNC(=O)NCC1C(C(C(O1)n2c(nc3c2ncnc3N)C#CCN(CCCN)CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O"                                                                                                                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           UZ6 
_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        "1-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azanylpropyl)amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-ethyl-urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UZ6 "Create component" 2023-09-07 PDBE 
UZ6 "Initial release"  2025-03-19 RCSB 
# 
