data_UVI
# 
_chem_comp.id                                    UVI 
_chem_comp.name                                  "~{N}-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]propyl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H36 N12 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                        668.661 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UVI 
_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        8QGK 
_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 
UVI N1  N1  N 0 1 N N N N N N 13.957 9.521  11.985 -0.599 -1.370 -0.221 N1  UVI 1  
UVI C7  C1  C 0 1 N N N N N N 15.950 10.691 12.976 1.465  -0.170 -0.477 C7  UVI 2  
UVI C8  C2  C 0 1 N N N N N N 14.487 10.484 12.956 0.470  -1.010 -1.163 C8  UVI 3  
UVI N2  N2  N 0 1 Y N N N N N 16.992 7.029  8.361  -5.270 0.833  -0.029 N2  UVI 4  
UVI C9  C3  C 0 1 N N N N N N 14.054 9.785  10.539 -1.725 -2.004 -0.920 C9  UVI 5  
UVI O1  O1  O 0 1 N N N N N N 18.993 8.369  13.019 3.667  1.801  -2.131 O1  UVI 6  
UVI C1  C4  C 0 1 N N R N N N 18.977 7.152  13.781 4.018  1.131  -3.353 C1  UVI 7  
UVI O5  O2  O 0 1 N N N N N N 15.629 11.628 8.356  -4.648 -3.713 0.015  O5  UVI 8  
UVI C5  C5  C 0 1 Y N N N N N 18.500 11.394 12.861 3.227  1.317  0.737  C5  UVI 9  
UVI C6  C6  C 0 1 N N N N N N 17.119 10.949 12.958 2.259  0.500  0.070  C6  UVI 10 
UVI N3  N3  N 0 1 Y N N N N N 16.312 5.232  7.192  -5.338 2.877  -0.792 N3  UVI 11 
UVI C4  C7  C 0 1 N N S N N N 18.668 7.567  15.232 5.035  0.030  -2.996 C4  UVI 12 
UVI O4  O3  O 0 1 N N N N N N 15.930 8.396  9.937  -3.341 -0.565 0.183  O4  UVI 13 
UVI C3  C8  C 0 1 N N R N N N 18.785 9.102  15.211 5.250  0.191  -1.472 C3  UVI 14 
UVI O3  O4  O 0 1 N N N N N N 19.596 9.602  16.268 6.628  0.032  -1.132 O3  UVI 15 
UVI C2  C9  C 0 1 N N R N N N 19.545 9.300  13.910 4.786  1.651  -1.231 C2  UVI 16 
UVI N4  N4  N 0 1 Y N N N N N 19.285 6.366  8.817  -7.514 0.909  1.059  N4  UVI 17 
UVI N   N5  N 0 1 Y N N N N N 19.551 10.613 13.302 4.360  1.834  0.158  N   UVI 18 
UVI C   C10 C 0 1 N N N N N N 18.034 6.186  13.121 2.770  0.505  -3.979 C   UVI 19 
UVI O   O5  O 0 1 N N N N N N 16.670 6.552  13.307 1.877  1.538  -4.397 O   UVI 20 
UVI C10 C11 C 0 1 N N R N N N 15.473 9.759  10.008 -2.975 -1.936 -0.041 C10 UVI 21 
UVI C11 C12 C 0 1 N N R N N N 16.961 8.354  8.973  -4.783 -0.520 0.252  C11 UVI 22 
UVI C12 C13 C 0 1 N N R N N N 16.708 9.499  7.977  -5.229 -1.503 -0.860 C12 UVI 23 
UVI C13 C14 C 0 1 N N S N N N 15.485 10.224 8.557  -4.157 -2.615 -0.758 C13 UVI 24 
UVI C14 C15 C 0 1 Y N N N N N 15.980 6.400  7.685  -4.614 1.796  -0.735 C14 UVI 25 
UVI C15 C16 C 0 1 Y N N N N N 17.636 5.078  7.576  -6.502 2.675  -0.130 C15 UVI 26 
UVI C16 C17 C 0 1 Y N N N N N 18.068 6.178  8.298  -6.474 1.360  0.366  C16 UVI 27 
UVI C17 C18 C 0 1 Y N N N N N 20.085 5.331  8.552  -8.558 1.679  1.280  C17 UVI 28 
UVI C18 C19 C 0 1 Y N N N N N 18.572 4.049  7.363  -7.637 3.460  0.135  C18 UVI 29 
UVI C19 C20 C 0 1 N N N N N N 14.204 8.111  12.331 -0.088 -2.236 0.849  C19 UVI 30 
UVI C20 C21 C 0 1 N N N N N N 13.136 7.128  11.848 0.380  -3.564 0.250  C20 UVI 31 
UVI C21 C22 C 0 1 N N N N N N 13.163 6.794  10.357 1.036  -4.413 1.341  C21 UVI 32 
UVI C22 C23 C 0 1 N N N N N N 13.393 4.446  9.752  2.095  -6.597 1.548  C22 UVI 33 
UVI C23 C24 C 0 1 N N N N N N 12.879 3.501  8.703  2.557  -7.905 0.958  C23 UVI 34 
UVI C24 C25 C 0 1 Y N N N N N 20.293 12.455 12.362 4.243  2.450  2.291  C24 UVI 35 
UVI C25 C26 C 0 1 Y N N N N N 20.702 11.288 12.977 5.019  2.555  1.123  C25 UVI 36 
UVI C26 C27 C 0 1 Y N N N N N 22.831 11.729 12.617 6.528  3.861  2.264  C26 UVI 37 
UVI C27 C28 C 0 1 Y N N N N N 21.305 13.291 11.855 4.696  3.108  3.450  C27 UVI 38 
UVI N10 N6  N 0 1 Y N N N N N 22.587 12.891 12.007 5.834  3.791  3.386  N10 UVI 39 
UVI N11 N7  N 0 1 N N N N N N 21.073 14.429 11.207 3.971  3.049  4.627  N11 UVI 40 
UVI N5  N8  N 0 1 Y N N N N N 19.813 4.214  7.871  -8.631 2.921  0.835  N5  UVI 41 
UVI N6  N9  N 0 1 N N N N N N 18.291 2.918  6.717  -7.722 4.761  -0.327 N6  UVI 42 
UVI N7  N10 N 0 1 N N N N N N 12.613 5.486  10.038 1.485  -5.684 0.767  N7  UVI 43 
UVI N8  N11 N 0 1 Y N N N N N 18.899 12.529 12.300 3.165  1.691  1.994  N8  UVI 44 
UVI N9  N12 N 0 1 Y N N N N N 21.961 10.866 13.139 6.143  3.264  1.156  N9  UVI 45 
UVI O2  O6  O 0 1 N N N N N N 19.634 6.993  16.109 6.262  0.235  -3.699 O2  UVI 46 
UVI O6  O7  O 0 1 N N N N N N 17.860 10.337 7.937  -6.532 -2.023 -0.588 O6  UVI 47 
UVI O7  O8  O 0 1 N N N N N N 14.510 4.319  10.254 2.273  -6.367 2.726  O7  UVI 48 
UVI H11 H2  H 0 1 N N N N N N 14.188 10.142 13.958 0.951  -1.916 -1.530 H11 UVI 49 
UVI H12 H3  H 0 1 N N N N N N 14.019 11.457 12.746 0.045  -0.458 -2.001 H12 UVI 50 
UVI H13 H4  H 0 1 N N N N N N 13.470 9.020  10.007 -1.912 -1.480 -1.858 H13 UVI 51 
UVI H14 H5  H 0 1 N N N N N N 13.626 10.778 10.338 -1.482 -3.046 -1.128 H14 UVI 52 
UVI H   H6  H 0 1 N N N N N N 19.984 6.709  13.768 4.468  1.840  -4.048 H   UVI 53 
UVI H17 H7  H 0 1 N N N N N N 14.873 12.079 8.714  -5.429 -4.141 -0.361 H17 UVI 54 
UVI H8  H8  H 0 1 N N N N N N 17.644 7.269  15.501 4.625  -0.955 -3.222 H8  UVI 55 
UVI H7  H9  H 0 1 N N N N N N 17.792 9.575  15.172 4.629  -0.511 -0.915 H7  UVI 56 
UVI H10 H10 H 0 1 N N N N N N 19.143 9.490  17.095 6.989  -0.840 -1.348 H10 UVI 57 
UVI H1  H11 H 0 1 N N N N N N 20.590 9.016  14.104 5.581  2.353  -1.486 H1  UVI 58 
UVI H5  H12 H 0 1 N N N N N N 18.194 5.186  13.550 3.059  -0.096 -4.841 H5  UVI 59 
UVI H6  H13 H 0 1 N N N N N N 18.250 6.161  12.043 2.274  -0.129 -3.244 H6  UVI 60 
UVI H4  H14 H 0 1 N N N N N N 16.110 5.917  12.876 1.062  1.213  -4.804 H4  UVI 61 
UVI H2  H15 H 0 1 N N N N N N 16.135 10.385 10.624 -2.784 -2.430 0.913  H2  UVI 62 
UVI H3  H16 H 0 1 N N N N N N 17.928 8.541  9.462  -5.131 -0.857 1.228  H3  UVI 63 
UVI H15 H17 H 0 1 N N N N N N 16.468 9.089  6.985  -5.199 -1.023 -1.838 H15 UVI 64 
UVI H16 H18 H 0 1 N N N N N N 14.579 9.855  8.054  -3.861 -2.952 -1.751 H16 UVI 65 
UVI H19 H19 H 0 1 N N N N N N 14.996 6.829  7.569  -3.638 1.681  -1.182 H19 UVI 66 
UVI H20 H20 H 0 1 N N N N N N 21.090 5.407  8.941  -9.387 1.281  1.847  H20 UVI 67 
UVI H23 H21 H 0 1 N N N N N N 15.166 7.815  11.887 0.749  -1.746 1.345  H23 UVI 68 
UVI H24 H22 H 0 1 N N N N N N 14.267 8.035  13.427 -0.880 -2.424 1.574  H24 UVI 69 
UVI H25 H23 H 0 1 N N N N N N 13.265 6.189  12.406 -0.475 -4.099 -0.162 H25 UVI 70 
UVI H26 H24 H 0 1 N N N N N N 12.151 7.560  12.079 1.103  -3.370 -0.543 H26 UVI 71 
UVI H28 H25 H 0 1 N N N N N N 12.579 7.556  9.820  1.892  -3.878 1.752  H28 UVI 72 
UVI H27 H26 H 0 1 N N N N N N 14.208 6.824  10.014 0.314  -4.607 2.134  H27 UVI 73 
UVI H30 H27 H 0 1 N N N N N N 13.641 2.736  8.493  1.757  -8.641 1.036  H30 UVI 74 
UVI H31 H28 H 0 1 N N N N N N 11.962 3.014  9.066  2.815  -7.759 -0.091 H31 UVI 75 
UVI H32 H29 H 0 1 N N N N N N 12.658 4.061  7.782  3.432  -8.260 1.502  H32 UVI 76 
UVI H33 H30 H 0 1 N N N N N N 23.872 11.452 12.698 7.447  4.427  2.257  H33 UVI 77 
UVI H34 H31 H 0 1 N N N N N N 21.942 14.832 10.918 3.139  2.550  4.660  H34 UVI 78 
UVI H35 H32 H 0 1 N N N N N N 20.507 14.245 10.403 4.294  3.506  5.419  H35 UVI 79 
UVI H21 H33 H 0 1 N N N N N N 19.099 2.328  6.709  -6.993 5.142  -0.841 H21 UVI 80 
UVI H22 H34 H 0 1 N N N N N N 17.540 2.448  7.180  -8.511 5.293  -0.138 H22 UVI 81 
UVI H29 H35 H 0 1 N N N N N N 11.620 5.364  10.033 1.342  -5.868 -0.174 H29 UVI 82 
UVI H9  H36 H 0 1 N N N N N N 19.543 6.047  16.106 6.174  0.203  -4.662 H9  UVI 83 
UVI H18 H37 H 0 1 N N N N N N 17.714 11.048 7.324  -6.855 -2.643 -1.256 H18 UVI 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 
UVI O   C   SING N N 1  
UVI C   C1  SING N N 2  
UVI C1  O1  SING N N 3  
UVI O1  C2  SING N N 4  
UVI C3  C2  SING N N 5  
UVI C4  C3  SING N N 6  
UVI C1  C4  SING N N 7  
UVI O2  C4  SING N N 8  
UVI O3  C3  SING N N 9  
UVI C2  N   SING N N 10 
UVI N   C5  SING Y N 11 
UVI C5  C6  SING N N 12 
UVI C6  C7  TRIP N N 13 
UVI C7  C8  SING N N 14 
UVI C8  N1  SING N N 15 
UVI C9  N1  SING N N 16 
UVI C10 C9  SING N N 17 
UVI C10 O4  SING N N 18 
UVI O4  C11 SING N N 19 
UVI C11 C12 SING N N 20 
UVI C12 C13 SING N N 21 
UVI C13 C10 SING N N 22 
UVI O5  C13 SING N N 23 
UVI O6  C12 SING N N 24 
UVI N2  C11 SING N N 25 
UVI N2  C14 SING Y N 26 
UVI C14 N3  DOUB Y N 27 
UVI N3  C15 SING Y N 28 
UVI C15 C16 DOUB Y N 29 
UVI C16 N2  SING Y N 30 
UVI N4  C16 SING Y N 31 
UVI C17 N4  DOUB Y N 32 
UVI N5  C17 SING Y N 33 
UVI C18 N5  DOUB Y N 34 
UVI C15 C18 SING Y N 35 
UVI N6  C18 SING N N 36 
UVI N1  C19 SING N N 37 
UVI C19 C20 SING N N 38 
UVI C20 C21 SING N N 39 
UVI C21 N7  SING N N 40 
UVI N7  C22 SING N N 41 
UVI C22 O7  DOUB N N 42 
UVI C23 C22 SING N N 43 
UVI N8  C5  DOUB Y N 44 
UVI C24 N8  SING Y N 45 
UVI C24 C25 DOUB Y N 46 
UVI N   C25 SING Y N 47 
UVI C25 N9  SING Y N 48 
UVI N9  C26 DOUB Y N 49 
UVI C26 N10 SING Y N 50 
UVI N10 C27 DOUB Y N 51 
UVI C27 C24 SING Y N 52 
UVI N11 C27 SING N N 53 
UVI C8  H11 SING N N 54 
UVI C8  H12 SING N N 55 
UVI C9  H13 SING N N 56 
UVI C9  H14 SING N N 57 
UVI C1  H   SING N N 58 
UVI O5  H17 SING N N 59 
UVI C4  H8  SING N N 60 
UVI C3  H7  SING N N 61 
UVI O3  H10 SING N N 62 
UVI C2  H1  SING N N 63 
UVI C   H5  SING N N 64 
UVI C   H6  SING N N 65 
UVI O   H4  SING N N 66 
UVI C10 H2  SING N N 67 
UVI C11 H3  SING N N 68 
UVI C12 H15 SING N N 69 
UVI C13 H16 SING N N 70 
UVI C14 H19 SING N N 71 
UVI C17 H20 SING N N 72 
UVI C19 H23 SING N N 73 
UVI C19 H24 SING N N 74 
UVI C20 H25 SING N N 75 
UVI C20 H26 SING N N 76 
UVI C21 H28 SING N N 77 
UVI C21 H27 SING N N 78 
UVI C23 H30 SING N N 79 
UVI C23 H31 SING N N 80 
UVI C23 H32 SING N N 81 
UVI C26 H33 SING N N 82 
UVI N11 H34 SING N N 83 
UVI N11 H35 SING N N 84 
UVI N6  H21 SING N N 85 
UVI N6  H22 SING N N 86 
UVI N7  H29 SING N N 87 
UVI O2  H9  SING N N 88 
UVI O6  H18 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 
UVI InChI            InChI                1.06  "InChI=1S/C28H36N12O8/c1-13(42)31-5-3-7-38(8-14-19(43)21(45)27(47-14)39-12-36-17-23(29)32-10-34-25(17)39)6-2-4-16-37-18-24(30)33-11-35-26(18)40(16)28-22(46)20(44)15(9-41)48-28/h10-12,14-15,19-22,27-28,41,43-46H,3,5-9H2,1H3,(H,31,42)(H2,29,32,34)(H2,30,33,35)/t14-,15-,19-,20-,21-,22-,27-,28-/m1/s1" 
UVI InChIKey         InChI                1.06  WIQFBUDBEHSDTI-VYHVXXRISA-N                                                                                                                                                                                                                                                                                
UVI SMILES_CANONICAL CACTVS               3.385 "CC(=O)NCCCN(CC#Cc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56"                                                                                                                                                                                        
UVI SMILES           CACTVS               3.385 "CC(=O)NCCCN(CC#Cc1nc2c(N)ncnc2n1[CH]3O[CH](CO)[CH](O)[CH]3O)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56"                                                                                                                                                                                                   
UVI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)NCCCN(CC#Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O"                                                                                                                                                                                     
UVI SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)NCCCN(CC#Cc1nc2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O"                                                                                                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           UVI 
_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}-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]propyl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UVI "Create component" 2023-09-07 PDBE 
UVI "Initial release"  2025-03-19 RCSB 
# 
