data_UX6
# 
_chem_comp.id                                    UX6 
_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]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-4-carbamimidamido-butanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H36 N14 O8" 
_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                        696.674 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UX6 
_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        8QGJ 
_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 
UX6 N1  N1  N 0 1 N N N N N N 10.907 7.442  9.494  -3.560 -6.745 -3.022 N1  UX6 1  
UX6 C7  C1  C 0 1 N N R N N N 19.458 9.453  14.120 5.613  -0.282 -0.169 C7  UX6 2  
UX6 C8  C2  C 0 1 N N R N N N 18.716 9.525  15.447 5.933  -0.371 1.345  C8  UX6 3  
UX6 N2  N2  N 0 1 N N N N N N 12.338 5.538  9.397  -2.863 -6.110 -0.903 N2  UX6 4  
UX6 C9  C3  C 0 1 N N S N N N 18.427 8.043  15.670 5.666  -1.866 1.646  C9  UX6 5  
UX6 O1  O1  O 0 1 N N N N N N 18.775 8.476  13.358 4.490  -1.176 -0.329 O1  UX6 6  
UX6 C1  C4  C 0 1 N N N N N N 13.733 5.159  9.590  -1.604 -5.596 -1.447 C1  UX6 7  
UX6 O5  O2  O 0 1 N N N N N N 16.073 8.518  9.944  -2.856 1.821  1.207  O5  UX6 8  
UX6 C5  C5  C 0 1 N N N N N N 16.662 7.431  13.886 3.432  -2.861 1.065  C5  UX6 9  
UX6 C6  C6  C 0 1 N N R N N N 18.129 7.542  14.255 4.747  -2.324 0.497  C6  UX6 10 
UX6 N3  N3  N 0 1 N N N N N N 16.451 6.735  12.624 2.615  -3.404 -0.024 N3  UX6 11 
UX6 C4  C7  C 0 1 N N N N N N 16.225 5.425  12.542 1.405  -3.935 0.242  C4  UX6 12 
UX6 O4  O3  O 0 1 N N N N N N 14.414 9.392  12.031 -0.153 0.960  1.815  O4  UX6 13 
UX6 C3  C8  C 0 1 N N N N N N 15.661 4.933  11.229 0.565  -4.492 -0.878 C3  UX6 14 
UX6 O3  O4  O 0 1 N N N N N N 19.574 7.390  16.198 6.889  -2.605 1.633  O3  UX6 15 
UX6 C2  C9  C 0 1 N N N N N N 14.183 5.267  11.042 -0.750 -5.029 -0.310 C2  UX6 16 
UX6 N4  N4  N 0 1 Y N N N N N 19.550 10.696 13.369 5.243  1.087  -0.538 N4  UX6 17 
UX6 N   N5  N 0 1 N N N N N N 12.836 7.413  8.029  -4.978 -7.153 -1.232 N   UX6 18 
UX6 C   C10 C 0 1 N N N N N N 11.965 6.864  8.988  -3.796 -6.671 -1.742 C   UX6 19 
UX6 O   O5  O 0 1 N N N N N N 16.466 4.651  13.465 0.993  -3.964 1.382  O   UX6 20 
UX6 C10 C11 C 0 1 Y N N N N N 18.523 11.512 12.933 4.049  1.708  -0.268 C10 UX6 21 
UX6 C11 C12 C 0 1 Y N N N N N 20.328 12.497 12.364 5.262  3.160  -1.340 C11 UX6 22 
UX6 C12 C13 C 0 1 Y N N N N N 21.350 13.310 11.838 5.838  4.259  -2.003 C12 UX6 23 
UX6 C13 C14 C 0 1 Y N N N N N 22.851 11.731 12.615 7.751  3.013  -2.338 C13 UX6 24 
UX6 C14 C15 C 0 1 Y N N N N N 20.719 11.325 12.990 6.029  1.987  -1.213 C14 UX6 25 
UX6 C15 C16 C 0 1 N N N N N N 17.159 11.132 13.042 2.949  1.114  0.431  C15 UX6 26 
UX6 C16 C17 C 0 1 N N N N N N 16.006 10.834 13.077 2.047  0.628  1.003  C16 UX6 27 
UX6 C17 C18 C 0 1 N N N N N N 14.597 10.448 12.968 0.916  0.017  1.721  C17 UX6 28 
UX6 C18 C19 C 0 1 N N N N N N 14.233 9.882  10.699 -1.307 0.465  2.498  C18 UX6 29 
UX6 C19 C20 C 0 1 N N R N N N 15.552 9.860  9.965  -2.382 1.553  2.538  C19 UX6 30 
UX6 C20 C21 C 0 1 N N R N N N 17.050 8.451  8.919  -4.259 2.145  1.317  C20 UX6 31 
UX6 C21 C22 C 0 1 N N R N N N 16.768 9.592  7.926  -4.779 1.143  2.379  C21 UX6 32 
UX6 C22 C23 C 0 1 N N S N N N 15.506 10.256 8.492  -3.588 1.067  3.365  C22 UX6 33 
UX6 C23 C24 C 0 1 Y N N N N N 16.010 6.579  7.560  -4.532 1.109  -0.968 C23 UX6 34 
UX6 C24 C25 C 0 1 Y N N N N N 17.550 5.119  7.576  -6.366 2.036  -1.658 C24 UX6 35 
UX6 C25 C26 C 0 1 Y N N N N N 18.412 4.015  7.428  -7.517 2.490  -2.324 C25 UX6 36 
UX6 C26 C27 C 0 1 Y N N N N N 19.930 5.166  8.739  -8.010 3.812  -0.497 C26 UX6 37 
UX6 C27 C28 C 0 1 Y N N N N N 18.016 6.181  8.334  -6.102 2.538  -0.373 C27 UX6 38 
UX6 N10 N6  N 0 1 Y N N N N N 16.277 5.384  7.093  -5.373 1.165  -1.959 N10 UX6 39 
UX6 N11 N7  N 0 1 N N N N N N 18.110 2.924  6.714  -7.830 2.031  -3.592 N11 UX6 40 
UX6 N12 N8  N 0 1 Y N N N N N 19.617 4.075  8.035  -8.300 3.370  -1.707 N12 UX6 41 
UX6 N13 N9  N 0 1 Y N N N N N 19.202 6.265  8.946  -6.943 3.416  0.163  N13 UX6 42 
UX6 N5  N10 N 0 1 Y N N N N N 18.942 12.615 12.342 4.070  2.930  -0.747 N5  UX6 43 
UX6 N6  N11 N 0 1 N N N N N N 21.129 14.450 11.172 5.133  5.440  -2.159 N6  UX6 44 
UX6 N7  N12 N 0 1 Y N N N N N 22.624 12.889 11.988 7.073  4.137  -2.476 N7  UX6 45 
UX6 N8  N13 N 0 1 Y N N N N N 21.971 10.882 13.149 7.256  1.959  -1.722 N8  UX6 46 
UX6 N9  N14 N 0 1 Y N N N N N 17.017 7.123  8.315  -4.938 1.938  0.036  N9  UX6 47 
UX6 O2  O6  O 0 1 N N N N N N 19.565 10.048 16.461 7.299  -0.036 1.599  O2  UX6 48 
UX6 O6  O7  O 0 1 N N N N N N 17.869 10.493 7.888  -5.947 1.650  3.028  O6  UX6 49 
UX6 O7  O8  O 0 1 N N N N N N 15.550 11.667 8.291  -3.808 1.929  4.483  O7  UX6 50 
UX6 H6  H1  H 0 1 N N N N N N 10.441 6.856  10.157 -2.727 -6.404 -3.382 H6  UX6 51 
UX6 H1  H2  H 0 1 N N N N N N 20.477 9.096  14.328 6.462  -0.622 -0.761 H1  UX6 52 
UX6 H17 H3  H 0 1 N N N N N N 17.781 10.096 15.345 5.263  0.267  1.923  H17 UX6 53 
UX6 H7  H4  H 0 1 N N N N N N 11.622 4.857  9.553  -3.038 -6.055 0.049  H7  UX6 54 
UX6 H19 H5  H 0 1 N N N N N N 17.546 7.916  16.316 5.161  -1.979 2.606  H19 UX6 55 
UX6 H9  H6  H 0 1 N N N N N N 13.863 4.118  9.259  -1.063 -6.404 -1.939 H9  UX6 56 
UX6 H8  H7  H 0 1 N N N N N N 14.364 5.820  8.977  -1.815 -4.808 -2.170 H8  UX6 57 
UX6 H15 H8  H 0 1 N N N N N N 16.242 8.444  13.803 3.643  -3.649 1.788  H15 UX6 58 
UX6 H16 H9  H 0 1 N N N N N N 16.139 6.881  14.683 2.891  -2.053 1.557  H16 UX6 59 
UX6 H   H10 H 0 1 N N N N N N 18.590 6.550  14.139 5.243  -3.100 -0.087 H   UX6 60 
UX6 H14 H11 H 0 1 N N N N N N 16.477 7.267  11.778 2.945  -3.380 -0.936 H14 UX6 61 
UX6 H13 H12 H 0 1 N N N N N N 15.780 3.840  11.186 0.354  -3.704 -1.601 H13 UX6 62 
UX6 H12 H13 H 0 1 N N N N N N 16.230 5.396  10.409 1.105  -5.301 -1.370 H12 UX6 63 
UX6 H20 H14 H 0 1 N N N N N N 19.381 6.469  16.332 7.529  -2.318 2.299  H20 UX6 64 
UX6 H10 H15 H 0 1 N N N N N N 14.009 6.296  11.389 -1.291 -4.221 0.182  H10 UX6 65 
UX6 H11 H16 H 0 1 N N N N N N 13.586 4.570  11.648 -0.539 -5.818 0.413  H11 UX6 66 
UX6 H4  H17 H 0 1 N N N N N N 13.619 6.883  7.704  -5.636 -7.549 -1.824 H4  UX6 67 
UX6 H5  H18 H 0 1 N N N N N N 12.672 8.333  7.673  -5.153 -7.098 -0.280 H5  UX6 68 
UX6 H23 H19 H 0 1 N N N N N N 23.888 11.443 12.701 8.752  2.956  -2.740 H23 UX6 69 
UX6 H24 H20 H 0 1 N N N N N N 14.241 10.116 13.954 1.235  -0.271 2.723  H24 UX6 70 
UX6 H25 H21 H 0 1 N N N N N N 14.012 11.320 12.641 0.576  -0.866 1.180  H25 UX6 71 
UX6 H27 H22 H 0 1 N N N N N N 13.510 9.244  10.170 -1.693 -0.409 1.972  H27 UX6 72 
UX6 H26 H23 H 0 1 N N N N N N 13.853 10.914 10.737 -1.034 0.186  3.516  H26 UX6 73 
UX6 H2  H24 H 0 1 N N N N N N 16.258 10.525 10.485 -1.972 2.463  2.975  H2  UX6 74 
UX6 H3  H25 H 0 1 N N N N N N 18.047 8.620  9.352  -4.390 3.171  1.661  H3  UX6 75 
UX6 H28 H26 H 0 1 N N N N N N 16.555 9.175  6.931  -4.977 0.169  1.931  H28 UX6 76 
UX6 H30 H27 H 0 1 N N N N N N 14.616 9.817  8.019  -3.434 0.041  3.698  H30 UX6 77 
UX6 H32 H28 H 0 1 N N N N N N 15.079 7.090  7.367  -3.645 0.492  -0.942 H32 UX6 78 
UX6 H35 H29 H 0 1 N N N N N N 20.905 5.158  9.204  -8.674 4.527  -0.033 H35 UX6 79 
UX6 H33 H30 H 0 1 N N N N N N 18.876 2.282  6.745  -7.251 1.389  -4.031 H33 UX6 80 
UX6 H34 H31 H 0 1 N N N N N N 17.295 2.489  7.098  -8.627 2.352  -4.041 H34 UX6 81 
UX6 H21 H32 H 0 1 N N N N N N 22.001 14.835 10.871 4.232  5.517  -1.809 H21 UX6 82 
UX6 H22 H33 H 0 1 N N N N N N 20.554 14.264 10.375 5.541  6.191  -2.618 H22 UX6 83 
UX6 H18 H34 H 0 1 N N N N N N 19.090 10.088 17.283 7.547  -0.077 2.532  H18 UX6 84 
UX6 H29 H35 H 0 1 N N N N N N 17.685 11.193 7.273  -6.311 1.058  3.702  H29 UX6 85 
UX6 H31 H36 H 0 1 N N N N N N 14.763 12.063 8.646  -4.590 1.704  5.005  H31 UX6 86 
# 
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 
UX6 N   C   SING N N 1  
UX6 N1  C   DOUB N N 2  
UX6 C   N2  SING N N 3  
UX6 N2  C1  SING N N 4  
UX6 C1  C2  SING N N 5  
UX6 C2  C3  SING N N 6  
UX6 C3  C4  SING N N 7  
UX6 C4  O   DOUB N N 8  
UX6 N3  C4  SING N N 9  
UX6 C5  N3  SING N N 10 
UX6 C6  C5  SING N N 11 
UX6 C6  O1  SING N N 12 
UX6 O1  C7  SING N N 13 
UX6 C7  C8  SING N N 14 
UX6 O2  C8  SING N N 15 
UX6 C8  C9  SING N N 16 
UX6 C9  C6  SING N N 17 
UX6 O3  C9  SING N N 18 
UX6 N4  C7  SING N N 19 
UX6 N4  C10 SING Y N 20 
UX6 C10 N5  DOUB Y N 21 
UX6 N5  C11 SING Y N 22 
UX6 C11 C12 DOUB Y N 23 
UX6 N6  C12 SING N N 24 
UX6 C12 N7  SING Y N 25 
UX6 N7  C13 DOUB Y N 26 
UX6 C13 N8  SING Y N 27 
UX6 N8  C14 DOUB Y N 28 
UX6 C14 N4  SING Y N 29 
UX6 C11 C14 SING Y N 30 
UX6 C15 C10 SING N N 31 
UX6 C16 C15 TRIP N N 32 
UX6 C17 C16 SING N N 33 
UX6 O4  C17 SING N N 34 
UX6 C18 O4  SING N N 35 
UX6 C19 C18 SING N N 36 
UX6 C19 O5  SING N N 37 
UX6 O5  C20 SING N N 38 
UX6 C20 C21 SING N N 39 
UX6 O6  C21 SING N N 40 
UX6 C21 C22 SING N N 41 
UX6 C22 C19 SING N N 42 
UX6 O7  C22 SING N N 43 
UX6 N9  C20 SING N N 44 
UX6 N9  C23 SING Y N 45 
UX6 C23 N10 DOUB Y N 46 
UX6 N10 C24 SING Y N 47 
UX6 C24 C25 DOUB Y N 48 
UX6 N11 C25 SING N N 49 
UX6 C25 N12 SING Y N 50 
UX6 N12 C26 DOUB Y N 51 
UX6 C26 N13 SING Y N 52 
UX6 N13 C27 DOUB Y N 53 
UX6 C27 N9  SING Y N 54 
UX6 C24 C27 SING Y N 55 
UX6 N1  H6  SING N N 56 
UX6 C7  H1  SING N N 57 
UX6 C8  H17 SING N N 58 
UX6 N2  H7  SING N N 59 
UX6 C9  H19 SING N N 60 
UX6 C1  H9  SING N N 61 
UX6 C1  H8  SING N N 62 
UX6 C5  H15 SING N N 63 
UX6 C5  H16 SING N N 64 
UX6 C6  H   SING N N 65 
UX6 N3  H14 SING N N 66 
UX6 C3  H13 SING N N 67 
UX6 C3  H12 SING N N 68 
UX6 O3  H20 SING N N 69 
UX6 C2  H10 SING N N 70 
UX6 C2  H11 SING N N 71 
UX6 N   H4  SING N N 72 
UX6 N   H5  SING N N 73 
UX6 C13 H23 SING N N 74 
UX6 C17 H24 SING N N 75 
UX6 C17 H25 SING N N 76 
UX6 C18 H27 SING N N 77 
UX6 C18 H26 SING N N 78 
UX6 C19 H2  SING N N 79 
UX6 C20 H3  SING N N 80 
UX6 C21 H28 SING N N 81 
UX6 C22 H30 SING N N 82 
UX6 C23 H32 SING N N 83 
UX6 C26 H35 SING N N 84 
UX6 N11 H33 SING N N 85 
UX6 N11 H34 SING N N 86 
UX6 N6  H21 SING N N 87 
UX6 N6  H22 SING N N 88 
UX6 O2  H18 SING N N 89 
UX6 O6  H29 SING N N 90 
UX6 O7  H31 SING N N 91 
# 
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 
UX6 InChI            InChI                1.06  "InChI=1S/C28H36N14O8/c29-22-16-24(37-9-35-22)41(11-39-16)26-20(46)19(45)13(50-26)8-48-6-2-3-14-40-17-23(30)36-10-38-25(17)42(14)27-21(47)18(44)12(49-27)7-34-15(43)4-1-5-33-28(31)32/h9-13,18-21,26-27,44-47H,1,4-8H2,(H,34,43)(H2,29,35,37)(H2,30,36,38)(H4,31,32,33)/t12-,13+,18-,19-,20-,21-,26+,27+/m1/s1" 
UX6 InChIKey         InChI                1.06  NNSXKLBHRBBEJB-IVGSDTCASA-N                                                                                                                                                                                                                                                                                     
UX6 SMILES_CANONICAL CACTVS               3.385 "NC(=N)NCCCC(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCOC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56"                                                                                                                                                                                         
UX6 SMILES           CACTVS               3.385 "NC(=N)NCCCC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCOC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56"                                                                                                                                                                                                   
UX6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COCC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CNC(=O)CCCNC(=N)N)O)O)N)O)O)N"                                                                                                                                                                                 
UX6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COCC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CNC(=O)CCCNC(=N)N)O)O)N)O)O)N"                                                                                                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           UX6 
_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]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-4-carbamimidamido-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 
UX6 "Create component" 2023-09-07 PDBE 
UX6 "Initial release"  2025-03-19 RCSB 
# 
