data_UUO
# 
_chem_comp.id                                    UUO 
_chem_comp.name                                  "~{N}-[[(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-pent-4-ynyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-4-azanyl-butanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H41 N13 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                        719.751 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UUO 
_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        8QG3 
_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 
UUO N1  N1  N 0 1 N N N N N N 16.032 6.617  13.249 1.317  2.306  -2.876 N1  UUO 1  
UUO C7  C1  C 0 1 N N R N N N 18.521 9.271  15.264 4.663  -0.532 -1.196 C7  UUO 2  
UUO C8  C2  C 0 1 N N S N N N 18.194 7.779  15.340 4.109  -0.262 -2.616 C8  UUO 3  
UUO N2  N2  N 0 1 Y N N N N N 19.679 10.482 13.343 4.648  0.836  0.872  N2  UUO 4  
UUO C9  C3  C 0 1 Y N N N N N 18.653 11.259 12.797 3.553  0.491  1.625  C9  UUO 5  
UUO O1  O1  O 0 1 N N N N N N 19.356 8.168  13.325 3.532  1.529  -1.127 O1  UUO 6  
UUO C1  C4  C 0 1 N N N N N N 15.442 3.428  14.591 -2.106 3.674  -3.559 C1  UUO 7  
UUO O5  O2  O 0 1 N N N N N N 17.852 10.264 7.882  -5.886 -2.537 -0.522 O5  UUO 8  
UUO C5  C5  C 0 1 N N R N N N 18.302 7.356  13.879 3.415  1.109  -2.496 C5  UUO 9  
UUO C6  C6  C 0 1 N N R N N N 19.589 9.284  14.164 4.712  0.894  -0.590 C6  UUO 10 
UUO N3  N3  N 0 1 Y N N N N N 19.097 12.324 12.158 3.859  0.549  2.900  N3  UUO 11 
UUO C4  C7  C 0 1 N N N N N N 17.085 7.588  13.004 1.939  0.980  -2.877 C4  UUO 12 
UUO O4  O3  O 0 1 N N N N N N 15.899 8.396  9.935  -2.620 -1.351 0.385  O4  UUO 13 
UUO C3  C8  C 0 1 N N N N N N 16.215 5.307  13.115 0.011  2.439  -3.184 C3  UUO 14 
UUO O3  O4  O 0 1 N N N N N N 19.146 7.074  16.132 5.174  -0.202 -3.566 O3  UUO 15 
UUO C2  C9  C 0 1 N N N N N N 15.056 4.439  13.527 -0.630 3.802  -3.177 C2  UUO 16 
UUO N4  N4  N 0 1 Y N N N N N 22.104 10.717 13.264 6.934  1.503  1.608  N4  UUO 17 
UUO N   N5  N 0 1 N N N N N N 14.892 1.172  15.293 -4.175 4.934  -3.918 N   UUO 18 
UUO C   C10 C 0 1 N N N N N N 15.150 2.013  14.145 -2.757 5.058  -3.552 C   UUO 19 
UUO O   O5  O 0 1 N N N N N N 17.260 4.817  12.698 -0.647 1.460  -3.466 O   UUO 20 
UUO C10 C11 C 0 1 Y N N N N N 20.481 12.237 12.274 5.148  0.928  3.036  C10 UUO 21 
UUO C11 C12 C 0 1 Y N N N N N 20.855 11.110 12.988 5.669  1.122  1.744  C11 UUO 22 
UUO C12 C13 C 0 1 Y N N N N N 22.999 11.570 12.760 7.695  1.694  2.665  C12 UUO 23 
UUO C13 C14 C 0 1 Y N N N N N 21.516 13.066 11.803 6.000  1.152  4.134  C13 UUO 24 
UUO C14 C15 C 0 1 N N N N N N 17.268 10.906 12.901 2.272  0.125  1.100  C14 UUO 25 
UUO C15 C16 C 0 1 N N N N N N 16.087 10.722 12.923 1.222  -0.176 0.669  C15 UUO 26 
UUO C16 C17 C 0 1 N N N N N N 14.645 10.432 12.996 -0.095 -0.552 0.129  C16 UUO 27 
UUO C17 C18 C 0 1 N N N N N N 12.826 8.957  12.436 0.449  -2.910 0.064  C17 UUO 28 
UUO C18 C19 C 0 1 N N N N N N 12.848 7.595  13.110 0.787  -4.068 -0.877 C18 UUO 29 
UUO C19 C20 C 0 1 N N N N N N 12.301 6.473  12.228 1.332  -5.244 -0.064 C19 UUO 30 
UUO C20 C21 C 0 1 N N N N N N 13.165 6.154  11.091 1.657  -6.358 -0.970 C20 UUO 31 
UUO C21 C22 C 0 1 N N N N N N 13.846 5.855  10.180 1.916  -7.247 -1.692 C21 UUO 32 
UUO C22 C23 C 0 1 N N N N N N 14.124 9.891  10.630 -1.192 -2.004 -1.468 C22 UUO 33 
UUO C23 C24 C 0 1 N N R N N N 15.471 9.769  9.946  -2.288 -2.439 -0.493 C23 UUO 34 
UUO C24 C25 C 0 1 N N R N N N 16.951 8.314  8.993  -4.033 -1.452 0.665  C24 UUO 35 
UUO C25 C26 C 0 1 N N R N N N 16.713 9.412  7.941  -4.644 -1.853 -0.701 C25 UUO 36 
UUO C26 C27 C 0 1 N N S N N N 15.476 10.152 8.474  -3.566 -2.806 -1.272 C26 UUO 37 
UUO C27 C28 C 0 1 Y N N N N N 15.990 6.273  7.824  -4.031 1.066  0.843  C27 UUO 38 
UUO C28 C29 C 0 1 Y N N N N N 17.690 5.009  7.710  -5.804 1.427  2.037  C28 UUO 39 
UUO C29 C30 C 0 1 Y N N N N N 18.101 6.147  8.384  -5.689 0.037  1.869  C29 UUO 40 
UUO C30 C31 C 0 1 Y N N N N N 20.156 5.389  8.604  -7.598 -0.255 3.115  C30 UUO 41 
UUO C31 C32 C 0 1 Y N N N N N 18.665 4.014  7.492  -6.887 1.917  2.787  C31 UUO 42 
UUO N10 N6  N 0 1 Y N N N N N 19.323 6.398  8.863  -6.601 -0.759 2.420  N10 UUO 43 
UUO N11 N7  N 0 1 Y N N N N N 19.910 4.243  7.962  -7.749 1.044  3.300  N11 UUO 44 
UUO N12 N8  N 0 1 N N N N N N 18.433 2.873  6.834  -7.052 3.276  2.988  N12 UUO 45 
UUO N5  N9  N 0 1 Y N N N N N 22.788 12.692 12.066 7.251  1.530  3.898  N5  UUO 46 
UUO N6  N10 N 0 1 N N N N N N 21.314 14.210 11.142 5.544  0.983  5.430  N6  UUO 47 
UUO N7  N11 N 0 1 N N N N N N 14.147 9.454  12.031 0.047  -1.739 -0.725 N7  UUO 48 
UUO N8  N12 N 0 1 Y N N N N N 16.998 6.964  8.443  -4.564 -0.160 1.109  N8  UUO 49 
UUO N9  N13 N 0 1 Y N N N N N 16.350 5.098  7.366  -4.758 1.995  1.391  N9  UUO 50 
UUO O2  O6  O 0 1 N N N N N N 19.066 9.767  16.482 5.970  -1.105 -1.259 O2  UUO 51 
UUO O6  O7  O 0 1 N N N N N N 15.587 11.562 8.299  -3.924 -4.168 -1.031 O6  UUO 52 
UUO H16 H1  H 0 1 N N N N N N 15.131 6.948  13.530 1.843  3.089  -2.650 H16 UUO 53 
UUO H2  H2  H 0 1 N N N N N N 17.636 9.842  14.945 3.987  -1.172 -0.629 H2  UUO 54 
UUO H3  H3  H 0 1 N N N N N N 17.167 7.632  15.706 3.389  -1.031 -2.897 H3  UUO 55 
UUO H13 H4  H 0 1 N N N N N N 14.871 3.639  15.508 -2.187 3.239  -4.555 H13 UUO 56 
UUO H12 H5  H 0 1 N N N N N N 16.518 3.522  14.799 -2.613 3.030  -2.839 H12 UUO 57 
UUO H35 H6  H 0 1 N N N N N N 17.707 10.943 7.233  -6.308 -2.809 -1.349 H35 UUO 58 
UUO H   H7  H 0 1 N N N N N N 18.580 6.293  13.834 3.905  1.830  -3.150 H   UUO 59 
UUO H1  H8  H 0 1 N N N N N N 20.560 9.145  14.662 5.611  1.420  -0.913 H1  UUO 60 
UUO H18 H9  H 0 1 N N N N N N 17.390 7.519  11.949 1.432  0.340  -2.154 H18 UUO 61 
UUO H17 H10 H 0 1 N N N N N N 16.691 8.595  13.207 1.857  0.541  -3.871 H17 UUO 62 
UUO H20 H11 H 0 1 N N N N N N 18.916 6.153  16.159 5.683  -1.022 -3.639 H20 UUO 63 
UUO H15 H12 H 0 1 N N N N N N 14.687 3.898  12.643 -0.124 4.446  -3.896 H15 UUO 64 
UUO H14 H13 H 0 1 N N N N N N 14.256 5.082  13.924 -0.549 4.237  -2.180 H14 UUO 65 
UUO H8  H14 H 0 1 N N N N N N 14.700 0.239  14.987 -4.652 4.292  -3.304 H8  UUO 66 
UUO H9  H15 H 0 1 N N N N N N 15.694 1.169  15.890 -4.627 5.836  -3.921 H9  UUO 67 
UUO H10 H17 H 0 1 N N N N N N 16.017 1.619  13.593 -2.677 5.492  -2.555 H10 UUO 68 
UUO H11 H18 H 0 1 N N N N N N 14.267 2.013  13.489 -2.251 5.702  -4.271 H11 UUO 69 
UUO H21 H19 H 0 1 N N N N N N 24.034 11.319 12.937 8.720  2.004  2.519  H21 UUO 70 
UUO H24 H20 H 0 1 N N N N N N 14.427 10.053 14.005 -0.775 -0.775 0.951  H24 UUO 71 
UUO H25 H21 H 0 1 N N N N N N 14.102 11.375 12.833 -0.495 0.273  -0.460 H25 UUO 72 
UUO H26 H22 H 0 1 N N N N N N 12.386 9.681  13.138 -0.369 -3.204 0.721  H26 UUO 73 
UUO H27 H23 H 0 1 N N N N N N 12.195 8.886  11.538 1.325  -2.662 0.663  H27 UUO 74 
UUO H28 H24 H 0 1 N N N N N N 13.888 7.354  13.376 -0.113 -4.379 -1.408 H28 UUO 75 
UUO H29 H25 H 0 1 N N N N N N 12.239 7.648  14.024 1.539  -3.744 -1.597 H29 UUO 76 
UUO H30 H26 H 0 1 N N N N N N 12.188 5.569  12.844 2.232  -4.933 0.466  H30 UUO 77 
UUO H31 H27 H 0 1 N N N N N N 11.317 6.780  11.843 0.580  -5.568 0.655  H31 UUO 78 
UUO H32 H28 H 0 1 N N N N N N 14.460 5.586  9.359  2.148  -8.041 -2.339 H32 UUO 79 
UUO H34 H29 H 0 1 N N N N N N 13.396 9.274  10.083 -1.017 -2.797 -2.195 H34 UUO 80 
UUO H33 H30 H 0 1 N N N N N N 13.809 10.944 10.597 -1.505 -1.098 -1.987 H33 UUO 81 
UUO H4  H31 H 0 1 N N N N N N 16.204 10.391 10.481 -1.947 -3.295 0.089  H4  UUO 82 
UUO H5  H32 H 0 1 N N N N N N 17.908 8.528  9.492  -4.222 -2.223 1.412  H5  UUO 83 
UUO H6  H33 H 0 1 N N N N N N 16.491 8.958  6.964  -4.772 -0.980 -1.342 H6  UUO 84 
UUO H7  H34 H 0 1 N N N N N N 14.572 9.760  7.984  -3.427 -2.629 -2.338 H7  UUO 85 
UUO H37 H35 H 0 1 N N N N N N 14.987 6.662  7.722  -3.134 1.240  0.266  H37 UUO 86 
UUO H38 H36 H 0 1 N N N N N N 21.167 5.515  8.962  -8.322 -0.929 3.550  H38 UUO 87 
UUO H40 H37 H 0 1 N N N N N N 19.275 2.335  6.792  -6.417 3.903  2.608  H40 UUO 88 
UUO H39 H38 H 0 1 N N N N N N 17.727 2.350  7.312  -7.804 3.602  3.507  H39 UUO 89 
UUO H23 H39 H 0 1 N N N N N N 22.195 14.635 10.934 4.628  0.707  5.589  H23 UUO 90 
UUO H22 H40 H 0 1 N N N N N N 20.825 14.021 10.290 6.140  1.141  6.178  H22 UUO 91 
UUO H19 H42 H 0 1 N N N N N N 18.397 9.755  17.157 6.004  -1.959 -1.711 H19 UUO 92 
UUO H36 H43 H 0 1 N N N N N N 14.808 11.986 8.638  -4.753 -4.437 -1.450 H36 UUO 93 
# 
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 
UUO N   C   SING N N 1  
UUO C   C1  SING N N 2  
UUO C1  C2  SING N N 3  
UUO C2  C3  SING N N 4  
UUO C3  O   DOUB N N 5  
UUO N1  C3  SING N N 6  
UUO C4  N1  SING N N 7  
UUO C5  C4  SING N N 8  
UUO C5  O1  SING N N 9  
UUO O1  C6  SING N N 10 
UUO C6  C7  SING N N 11 
UUO O2  C7  SING N N 12 
UUO C7  C8  SING N N 13 
UUO C8  C5  SING N N 14 
UUO O3  C8  SING N N 15 
UUO N2  C6  SING N N 16 
UUO N2  C9  SING Y N 17 
UUO C9  N3  DOUB Y N 18 
UUO N3  C10 SING Y N 19 
UUO C10 C11 DOUB Y N 20 
UUO C11 N2  SING Y N 21 
UUO N4  C11 SING Y N 22 
UUO C12 N4  DOUB Y N 23 
UUO N5  C12 SING Y N 24 
UUO C13 N5  DOUB Y N 25 
UUO C10 C13 SING Y N 26 
UUO N6  C13 SING N N 27 
UUO C14 C9  SING N N 28 
UUO C15 C14 TRIP N N 29 
UUO C16 C15 SING N N 30 
UUO N7  C16 SING N N 31 
UUO C17 N7  SING N N 32 
UUO C18 C17 SING N N 33 
UUO C19 C18 SING N N 34 
UUO C20 C19 SING N N 35 
UUO C21 C20 TRIP N N 36 
UUO C22 N7  SING N N 37 
UUO C23 C22 SING N N 38 
UUO C23 O4  SING N N 39 
UUO O4  C24 SING N N 40 
UUO C24 C25 SING N N 41 
UUO O5  C25 SING N N 42 
UUO C25 C26 SING N N 43 
UUO C26 C23 SING N N 44 
UUO O6  C26 SING N N 45 
UUO N8  C24 SING N N 46 
UUO N8  C27 SING Y N 47 
UUO C27 N9  DOUB Y N 48 
UUO N9  C28 SING Y N 49 
UUO C28 C29 DOUB Y N 50 
UUO C29 N8  SING Y N 51 
UUO N10 C29 SING Y N 52 
UUO C30 N10 DOUB Y N 53 
UUO N11 C30 SING Y N 54 
UUO C31 N11 DOUB Y N 55 
UUO C28 C31 SING Y N 56 
UUO N12 C31 SING N N 57 
UUO N1  H16 SING N N 58 
UUO C7  H2  SING N N 59 
UUO C8  H3  SING N N 60 
UUO C1  H13 SING N N 61 
UUO C1  H12 SING N N 62 
UUO O5  H35 SING N N 63 
UUO C5  H   SING N N 64 
UUO C6  H1  SING N N 65 
UUO C4  H18 SING N N 66 
UUO C4  H17 SING N N 67 
UUO O3  H20 SING N N 68 
UUO C2  H15 SING N N 69 
UUO C2  H14 SING N N 70 
UUO N   H8  SING N N 71 
UUO N   H9  SING N N 72 
UUO C   H10 SING N N 73 
UUO C   H11 SING N N 74 
UUO C12 H21 SING N N 75 
UUO C16 H24 SING N N 76 
UUO C16 H25 SING N N 77 
UUO C17 H26 SING N N 78 
UUO C17 H27 SING N N 79 
UUO C18 H28 SING N N 80 
UUO C18 H29 SING N N 81 
UUO C19 H30 SING N N 82 
UUO C19 H31 SING N N 83 
UUO C21 H32 SING N N 84 
UUO C22 H34 SING N N 85 
UUO C22 H33 SING N N 86 
UUO C23 H4  SING N N 87 
UUO C24 H5  SING N N 88 
UUO C25 H6  SING N N 89 
UUO C26 H7  SING N N 90 
UUO C27 H37 SING N N 91 
UUO C30 H38 SING N N 92 
UUO N12 H40 SING N N 93 
UUO N12 H39 SING N N 94 
UUO N6  H23 SING N N 95 
UUO N6  H22 SING N N 96 
UUO O2  H19 SING N N 97 
UUO O6  H36 SING N N 98 
# 
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 
UUO InChI            InChI                1.06  "InChI=1S/C32H41N13O7/c1-2-3-4-10-43(13-18-24(48)25(49)31(52-18)44-16-41-21-27(34)37-14-39-29(21)44)11-6-7-19-42-22-28(35)38-15-40-30(22)45(19)32-26(50)23(47)17(51-32)12-36-20(46)8-5-9-33/h1,14-18,23-26,31-32,47-50H,3-5,8-13,33H2,(H,36,46)(H2,34,37,39)(H2,35,38,40)/t17-,18+,23-,24-,25-,26-,31+,32+/m1/s1" 
UUO InChIKey         InChI                1.06  VMWKFAZDSDSDGH-ZHQRKLEFSA-N                                                                                                                                                                                                                                                                                       
UUO SMILES_CANONICAL CACTVS               3.385 "NCCCC(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCN(CCCC#C)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56"                                                                                                                                                                                         
UUO SMILES           CACTVS               3.385 "NCCCC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCN(CCCC#C)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56"                                                                                                                                                                                                   
UUO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C#CCCCN(CC#Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CNC(=O)CCCN)O)O)N)C[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O"                                                                                                                                                                                       
UUO SMILES           "OpenEye OEToolkits" 2.0.7 "C#CCCCN(CC#Cc1nc2c(ncnc2n1C3C(C(C(O3)CNC(=O)CCCN)O)O)N)CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O"                                                                                                                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           UUO 
_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        "~{N}-[[(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-pent-4-ynyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-4-azanyl-butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UUO "Create component" 2023-09-07 PDBE 
UUO "Initial release"  2025-03-19 RCSB 
# 
