data_UXX
# 
_chem_comp.id                                    UXX 
_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-pent-4-ynyl-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                               "C31 H39 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                        705.724 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UXX 
_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        8QGE 
_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 
UXX N1  N1  N 0 1 N N N N N N 16.462 6.983  12.576 3.803  3.189  0.215  N1  UXX 1  
UXX C7  C1  C 0 1 N N S N N N 18.472 8.147  15.667 5.319  0.757  -2.283 C7  UXX 2  
UXX C8  C2  C 0 1 Y N N N N N 18.637 11.503 12.748 2.959  -2.125 -0.076 C8  UXX 3  
UXX N2  N2  N 0 1 Y N N N N N 19.629 10.691 13.260 4.327  -2.018 -0.050 N2  UXX 4  
UXX C9  C3  C 0 1 Y N N N N N 20.485 12.432 12.223 3.698  -3.970 0.806  C9  UXX 5  
UXX O1  O1  O 0 1 N N N N N N 18.824 8.484  13.337 4.564  0.362  -0.039 O1  UXX 6  
UXX C1  C4  C 0 1 N N N N N N 15.562 3.999  10.669 1.702  5.851  1.632  C1  UXX 7  
UXX O5  O2  O 0 1 N N N N N N 17.929 10.356 7.932  -6.022 1.244  -2.725 O5  UXX 8  
UXX C5  C5  C 0 1 N N R N N N 19.498 9.490  14.067 5.118  -0.879 -0.525 C5  UXX 9  
UXX C6  C6  C 0 1 N N R N N N 18.737 9.624  15.382 5.010  -0.745 -2.066 C6  UXX 10 
UXX N3  N3  N 0 1 Y N N N N N 19.106 12.569 12.133 2.598  -3.281 0.432  N3  UXX 11 
UXX C4  C7  C 0 1 N N R N N N 18.171 7.591  14.271 5.035  1.402  -0.913 C4  UXX 12 
UXX O4  O3  O 0 1 N N N N N N 15.953 8.436  9.892  -3.195 0.131  -0.810 O4  UXX 13 
UXX C3  C8  C 0 1 N N N N N N 16.700 7.515  13.909 3.963  2.484  -1.059 C3  UXX 14 
UXX O3  O4  O 0 1 N N N N N N 19.634 7.532  16.210 6.688  0.940  -2.649 O3  UXX 15 
UXX C2  C9  C 0 1 N N N N N N 16.214 5.677  12.350 2.939  4.219  0.312  C2  UXX 16 
UXX N4  N4  N 0 1 N N N N N N 21.384 14.406 11.161 2.859  -6.059 1.712  N4  UXX 17 
UXX N   N5  N 0 1 N N N N N N 15.927 5.359  11.067 2.717  4.802  1.507  N   UXX 18 
UXX C   C10 C 0 1 N N N N N N 16.758 3.150  10.352 1.583  6.272  3.098  C   UXX 19 
UXX O   O5  O 0 1 N N N N N N 16.239 4.838  13.248 2.360  4.621  -0.678 O   UXX 20 
UXX C10 C11 C 0 1 Y N N N N N 21.544 13.221 11.742 3.920  -5.230 1.392  C10 UXX 21 
UXX C11 C12 C 0 1 Y N N N N N 22.974 11.625 12.602 6.191  -4.821 1.331  C11 UXX 22 
UXX C12 C13 C 0 1 Y N N N N N 20.823 11.276 12.899 4.818  -3.174 0.504  C12 UXX 23 
UXX C13 C14 C 0 1 N N N N N N 17.270 11.155 12.819 2.062  -1.127 -0.574 C13 UXX 24 
UXX C14 C15 C 0 1 N N N N N N 16.097 10.935 12.836 1.326  -0.308 -0.983 C14 UXX 25 
UXX C15 C16 C 0 1 N N N N N N 14.675 10.563 12.921 0.404  0.718  -1.495 C15 UXX 26 
UXX C16 C17 C 0 1 N N N N N N 12.975 9.005  12.501 0.241  1.880  0.622  C16 UXX 27 
UXX C17 C18 C 0 1 N N N N N N 13.123 8.102  13.705 -0.575 1.885  1.917  C17 UXX 28 
UXX C18 C19 C 0 1 N N N N N N 12.046 7.060  13.770 0.150  2.722  2.973  C18 UXX 29 
UXX C19 C20 C 0 1 N N N N N N 12.217 5.998  12.778 -0.634 2.726  4.219  C19 UXX 30 
UXX C20 C21 C 0 1 N N N N N N 12.382 5.171  11.961 -1.260 2.730  5.212  C20 UXX 31 
UXX C21 C22 C 0 1 N N N N N N 14.155 9.890  10.599 -1.601 1.960  -0.947 C21 UXX 32 
UXX C22 C23 C 0 1 N N R N N N 15.477 9.794  9.877  -2.572 1.060  -1.714 C22 UXX 33 
UXX C23 C24 C 0 1 N N R N N N 17.021 8.366  8.968  -4.540 -0.083 -1.288 C23 UXX 34 
UXX C24 C25 C 0 1 N N R N N N 16.806 9.483  7.929  -4.994 1.329  -1.736 C24 UXX 35 
UXX C25 C26 C 0 1 N N S N N N 15.518 10.167 8.403  -3.693 1.911  -2.340 C25 UXX 36 
UXX C26 C27 C 0 1 Y N N N N N 16.078 6.423  7.648  -5.206 -0.389 1.127  C26 UXX 37 
UXX C27 C28 C 0 1 Y N N N N N 17.724 5.087  7.604  -7.019 -1.565 0.942  C27 UXX 38 
UXX C28 C29 C 0 1 Y N N N N N 18.653 4.042  7.441  -8.196 -2.318 1.087  C28 UXX 39 
UXX C29 C30 C 0 1 Y N N N N N 20.100 5.270  8.759  -8.308 -2.522 -1.210 C29 UXX 40 
UXX C30 C31 C 0 1 Y N N N N N 18.127 6.168  8.365  -6.538 -1.328 -0.358 C30 UXX 41 
UXX N10 N6  N 0 1 N N N N N N 18.412 2.935  6.736  -8.717 -2.582 2.341  N10 UXX 42 
UXX N11 N7  N 0 1 Y N N N N N 19.853 4.168  8.046  -8.798 -2.770 -0.009 N11 UXX 43 
UXX N12 N8  N 0 1 Y N N N N N 19.309 6.325  8.970  -7.208 -1.821 -1.394 N12 UXX 44 
UXX N5  N9  N 0 1 Y N N N N N 22.801 12.772 11.942 5.172  -5.606 1.632  N5  UXX 45 
UXX N6  N10 N 0 1 Y N N N N N 22.056 10.813 13.124 6.032  -3.635 0.781  N6  UXX 46 
UXX N7  N11 N 0 1 N N N N N N 14.257 9.503  12.010 -0.496 1.150  -0.418 N7  UXX 47 
UXX N8  N12 N 0 1 Y N N N N N 17.060 7.036  8.382  -5.397 -0.582 -0.209 N8  UXX 48 
UXX N9  N13 N 0 1 Y N N N N N 16.423 5.261  7.153  -6.157 -0.969 1.800  N9  UXX 49 
UXX O2  O6  O 0 1 N N N N N N 19.551 10.230 16.378 5.981  -1.565 -2.719 O2  UXX 50 
UXX O6  O7  O 0 1 N N N N N N 15.545 11.579 8.218  -3.694 1.769  -3.762 O6  UXX 51 
UXX H10 H1  H 0 1 N N N N N N 16.483 7.610  11.797 4.317  2.912  0.990  H10 UXX 52 
UXX H15 H2  H 0 1 N N N N N N 17.597 8.032  16.324 4.661  1.175  -3.045 H15 UXX 53 
UXX H8  H3  H 0 1 N N N N N N 14.922 4.053  9.776  1.992  6.712  1.029  H8  UXX 54 
UXX H7  H4  H 0 1 N N N N N N 15.004 3.529  11.492 0.742  5.471  1.284  H7  UXX 55 
UXX H32 H5  H 0 1 N N N N N N 17.797 11.045 7.291  -6.339 2.103  -3.038 H32 UXX 56 
UXX H1  H6  H 0 1 N N N N N N 20.508 9.130  14.311 6.159  -0.982 -0.219 H1  UXX 57 
UXX H13 H7  H 0 1 N N N N N N 17.792 10.165 15.230 4.004  -0.988 -2.408 H13 UXX 58 
UXX H   H8  H 0 1 N N N N N N 18.609 6.585  14.192 5.950  1.839  -0.512 H   UXX 59 
UXX H12 H9  H 0 1 N N N N N N 16.275 8.528  13.962 3.017  2.022  -1.340 H12 UXX 60 
UXX H11 H10 H 0 1 N N N N N N 16.194 6.866  14.639 4.265  3.192  -1.831 H11 UXX 61 
UXX H16 H11 H 0 1 N N N N N N 19.456 6.615  16.383 6.922  0.553  -3.503 H16 UXX 62 
UXX H17 H12 H 0 1 N N N N N N 22.280 14.799 10.952 1.949  -5.773 1.532  H17 UXX 63 
UXX H18 H13 H 0 1 N N N N N N 20.864 14.294 10.314 3.024  -6.925 2.116  H18 UXX 64 
UXX H9  H14 H 0 1 N N N N N N 15.965 6.075  10.370 3.230  4.528  2.283  H9  UXX 65 
UXX H6  H15 H 0 1 N N N N N N 16.426 2.143  10.060 1.292  5.412  3.701  H6  UXX 66 
UXX H4  H16 H 0 1 N N N N N N 17.321 3.605  9.524  2.543  6.653  3.446  H4  UXX 67 
UXX H5  H17 H 0 1 N N N N N N 17.404 3.080  11.240 0.827  7.053  3.191  H5  UXX 68 
UXX H19 H18 H 0 1 N N N N N N 24.000 11.312 12.731 7.192  -5.166 1.543  H19 UXX 69 
UXX H20 H19 H 0 1 N N N N N N 14.471 10.229 13.949 0.976  1.573  -1.856 H20 UXX 70 
UXX H21 H20 H 0 1 N N N N N N 14.075 11.458 12.701 -0.184 0.303  -2.315 H21 UXX 71 
UXX H22 H21 H 0 1 N N N N N N 12.347 9.864  12.780 0.409  2.906  0.296  H22 UXX 72 
UXX H23 H22 H 0 1 N N N N N N 12.485 8.439  11.695 1.199  1.393  0.799  H23 UXX 73 
UXX H25 H23 H 0 1 N N N N N N 14.100 7.599  13.652 -1.558 2.314  1.725  H25 UXX 74 
UXX H24 H24 H 0 1 N N N N N N 13.076 8.717  14.616 -0.688 0.863  2.278  H24 UXX 75 
UXX H26 H25 H 0 1 N N N N N N 12.056 6.608  14.773 1.134  2.292  3.165  H26 UXX 76 
UXX H27 H26 H 0 1 N N N N N N 11.075 7.548  13.597 0.264  3.744  2.612  H27 UXX 77 
UXX H28 H27 H 0 1 N N N N N N 12.531 4.424  11.223 -1.819 2.733  6.101  H28 UXX 78 
UXX H29 H28 H 0 1 N N N N N N 13.433 9.226  10.102 -1.204 2.721  -1.619 H29 UXX 79 
UXX H30 H29 H 0 1 N N N N N N 13.797 10.929 10.543 -2.126 2.442  -0.123 H30 UXX 80 
UXX H2  H30 H 0 1 N N N N N N 16.201 10.431 10.406 -2.037 0.517  -2.493 H2  UXX 81 
UXX H3  H31 H 0 1 N N N N N N 17.972 8.560  9.485  -4.543 -0.773 -2.131 H3  UXX 82 
UXX H31 H32 H 0 1 N N N N N N 16.647 9.038  6.936  -5.326 1.921  -0.883 H31 UXX 83 
UXX H33 H33 H 0 1 N N N N N N 14.656 9.720  7.886  -3.578 2.959  -2.061 H33 UXX 84 
UXX H35 H34 H 0 1 N N N N N N 15.103 6.861  7.491  -4.385 0.161  1.563  H35 UXX 85 
UXX H38 H35 H 0 1 N N N N N N 21.072 5.314  9.229  -8.828 -2.909 -2.073 H38 UXX 86 
UXX H37 H36 H 0 1 N N N N N N 19.212 2.336  6.771  -8.269 -2.247 3.133  H37 UXX 87 
UXX H36 H37 H 0 1 N N N N N N 17.622 2.459  7.123  -9.531 -3.104 2.428  H36 UXX 88 
UXX H14 H39 H 0 1 N N N N N N 19.059 10.304 17.187 5.952  -1.515 -3.684 H14 UXX 89 
UXX H34 H40 H 0 1 N N N N N N 14.728 11.955 8.526  -4.416 2.238  -4.204 H34 UXX 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 
UXX C   C1  SING N N 1  
UXX C1  N   SING N N 2  
UXX N   C2  SING N N 3  
UXX C2  O   DOUB N N 4  
UXX N1  C2  SING N N 5  
UXX C3  N1  SING N N 6  
UXX C4  C3  SING N N 7  
UXX C4  O1  SING N N 8  
UXX O1  C5  SING N N 9  
UXX C5  C6  SING N N 10 
UXX O2  C6  SING N N 11 
UXX C6  C7  SING N N 12 
UXX C7  C4  SING N N 13 
UXX O3  C7  SING N N 14 
UXX N2  C5  SING N N 15 
UXX N2  C8  SING Y N 16 
UXX C8  N3  DOUB Y N 17 
UXX N3  C9  SING Y N 18 
UXX C9  C10 DOUB Y N 19 
UXX N4  C10 SING N N 20 
UXX C10 N5  SING Y N 21 
UXX N5  C11 DOUB Y N 22 
UXX C11 N6  SING Y N 23 
UXX N6  C12 DOUB Y N 24 
UXX C12 N2  SING Y N 25 
UXX C9  C12 SING Y N 26 
UXX C13 C8  SING N N 27 
UXX C14 C13 TRIP N N 28 
UXX C15 C14 SING N N 29 
UXX N7  C15 SING N N 30 
UXX C16 N7  SING N N 31 
UXX C17 C16 SING N N 32 
UXX C18 C17 SING N N 33 
UXX C19 C18 SING N N 34 
UXX C20 C19 TRIP N N 35 
UXX C21 N7  SING N N 36 
UXX C22 C21 SING N N 37 
UXX C22 O4  SING N N 38 
UXX O4  C23 SING N N 39 
UXX C23 C24 SING N N 40 
UXX O5  C24 SING N N 41 
UXX C24 C25 SING N N 42 
UXX C25 C22 SING N N 43 
UXX O6  C25 SING N N 44 
UXX N8  C23 SING N N 45 
UXX N8  C26 SING Y N 46 
UXX C26 N9  DOUB Y N 47 
UXX N9  C27 SING Y N 48 
UXX C27 C28 DOUB Y N 49 
UXX N10 C28 SING N N 50 
UXX C28 N11 SING Y N 51 
UXX N11 C29 DOUB Y N 52 
UXX C29 N12 SING Y N 53 
UXX N12 C30 DOUB Y N 54 
UXX C30 N8  SING Y N 55 
UXX C27 C30 SING Y N 56 
UXX N1  H10 SING N N 57 
UXX C7  H15 SING N N 58 
UXX C1  H8  SING N N 59 
UXX C1  H7  SING N N 60 
UXX O5  H32 SING N N 61 
UXX C5  H1  SING N N 62 
UXX C6  H13 SING N N 63 
UXX C4  H   SING N N 64 
UXX C3  H12 SING N N 65 
UXX C3  H11 SING N N 66 
UXX O3  H16 SING N N 67 
UXX N4  H17 SING N N 68 
UXX N4  H18 SING N N 69 
UXX N   H9  SING N N 70 
UXX C   H6  SING N N 71 
UXX C   H4  SING N N 72 
UXX C   H5  SING N N 73 
UXX C11 H19 SING N N 74 
UXX C15 H20 SING N N 75 
UXX C15 H21 SING N N 76 
UXX C16 H22 SING N N 77 
UXX C16 H23 SING N N 78 
UXX C17 H25 SING N N 79 
UXX C17 H24 SING N N 80 
UXX C18 H26 SING N N 81 
UXX C18 H27 SING N N 82 
UXX C20 H28 SING N N 83 
UXX C21 H29 SING N N 84 
UXX C21 H30 SING N N 85 
UXX C22 H2  SING N N 86 
UXX C23 H3  SING N N 87 
UXX C24 H31 SING N N 88 
UXX C25 H33 SING N N 89 
UXX C26 H35 SING N N 90 
UXX C29 H38 SING N N 91 
UXX N10 H37 SING N N 92 
UXX N10 H36 SING N N 93 
UXX O2  H14 SING N N 94 
UXX O6  H34 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 
UXX InChI            InChI                1.06  "InChI=1S/C31H39N13O7/c1-3-5-6-9-42(12-17-22(46)23(47)29(51-17)43-15-40-19-25(32)36-13-38-27(19)43)10-7-8-18-41-20-26(33)37-14-39-28(20)44(18)30-24(48)21(45)16(50-30)11-35-31(49)34-4-2/h1,13-17,21-24,29-30,45-48H,4-6,9-12H2,2H3,(H2,32,36,38)(H2,33,37,39)(H2,34,35,49)/t16-,17-,21-,22-,23-,24-,29-,30-/m1/s1" 
UXX InChIKey         InChI                1.06  SQXVDVDWDUFQHA-OZZDRAHTSA-N                                                                                                                                                                                                                                                                                         
UXX 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(CCCC#C)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56"                                                                                                                                                                                            
UXX SMILES           CACTVS               3.385 "CCNC(=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"                                                                                                                                                                                                      
UXX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCNC(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)n2c(nc3c2ncnc3N)C#CCN(CCCC#C)C[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O"                                                                                                                                                                                          
UXX SMILES           "OpenEye OEToolkits" 2.0.7 "CCNC(=O)NCC1C(C(C(O1)n2c(nc3c2ncnc3N)C#CCN(CCCC#C)CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O"                                                                                                                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           UXX 
_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-pent-4-ynyl-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 
UXX "Create component" 2023-09-07 PDBE 
UXX "Initial release"  2025-03-19 RCSB 
# 
