data_UUC
# 
_chem_comp.id                                    UUC 
_chem_comp.name                                  "(2~{R},3~{R},4~{S},5~{R})-2-[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]-5-[[[1,1-bis(oxidanyl)-1$l^{6}-thia-3-azabicyclo[1.1.0]butan-1-yl]amino]methyl]oxolane-3,4-diol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H32 N12 O9 S" 
_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                        676.662 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UUC 
_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        8QGL 
_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 
UUC C1  C4  C 0 1 Y N N N N N 20.484 11.017 13.025 4.804  -1.969 -0.661 C1  UUC 1  
UUC C2  C5  C 0 1 Y N N N N N 20.286 12.159 12.320 5.047  -3.107 -1.451 C2  UUC 2  
UUC C3  C6  C 0 1 Y N N N N N 21.381 12.895 11.939 6.355  -3.319 -1.924 C3  UUC 3  
UUC C4  C8  C 0 1 Y N N N N N 18.431 11.246 12.734 2.938  -3.129 -0.920 C4  UUC 4  
UUC N1  N1  N 0 1 Y N N N N N 22.571 12.437 12.287 7.295  -2.436 -1.603 N1  UUC 5  
UUC N2  N3  N 0 1 Y N N N N N 21.675 10.637 13.319 5.809  -1.143 -0.393 N2  UUC 6  
UUC C5  C1* C 0 1 N N R N N N 16.838 8.303  8.938  -5.119 -0.793 0.605  C5  UUC 7  
UUC C6  C2  C 0 1 Y N N N N N 22.672 11.343 12.965 7.017  -1.382 -0.857 C6  UUC 8  
UUC C7  C2* C 0 1 N N R N N N 16.687 9.412  7.879  -6.094 -1.978 0.822  C7  UUC 9  
UUC C8  C3* C 0 1 N N S N N N 15.468 10.173 8.365  -5.184 -3.026 1.506  C8  UUC 10 
UUC C9  C4* C 0 1 N N R N N N 15.438 9.694  9.818  -3.755 -2.589 1.130  C9  UUC 11 
UUC C10 C5* C 0 1 N N N N N N 14.070 9.887  10.508 -3.044 -3.721 0.385  C10 UUC 12 
UUC C11 CAA C 0 1 N N N N N N 15.504 4.279  10.247 3.788  6.657  -0.068 C11 UUC 13 
UUC C12 CAC C 0 1 N N N N N N 13.955 5.859  11.240 2.865  5.159  -1.194 C12 UUC 14 
UUC C13 CAH C 0 1 N N N N N N 16.910 7.061  12.754 3.619  2.418  1.298  C13 UUC 15 
UUC C14 CAI C 0 1 N N R N N N 18.147 7.285  13.717 2.805  1.123  1.285  C14 UUC 16 
UUC C15 CAK C 0 1 N N R N N N 19.235 9.247  13.957 2.749  -1.027 0.481  C15 UUC 17 
UUC C16 CAL C 0 1 N N R N N N 18.273 9.193  15.077 3.118  -1.193 1.972  C16 UUC 18 
UUC C17 CAN C 0 1 N N S N N N 18.120 7.734  15.184 3.156  0.254  2.513  C17 UUC 19 
UUC C18 CAZ C 0 1 N N N N N N 17.064 11.041 12.749 1.569  -3.537 -0.827 C18 UUC 20 
UUC C19 CBA C 0 1 N N N N N N 16.014 10.854 12.761 0.446  -3.872 -0.751 C19 UUC 21 
UUC C20 CBB C 0 1 N N N N N N 14.577 10.561 12.790 -0.961 -4.292 -0.655 C20 UUC 22 
UUC C21 CBM C 0 1 Y N N N N N 15.999 6.383  7.665  -5.163 -0.032 -1.800 C21 UUC 23 
UUC C22 CBO C 0 1 Y N N N N N 17.647 5.106  7.636  -6.601 1.590  -1.725 C22 UUC 24 
UUC C23 CBP C 0 1 Y N N N N N 17.946 6.229  8.327  -6.484 1.074  -0.424 C23 UUC 25 
UUC C24 CBR C 0 1 Y N N N N N 19.968 5.399  8.671  -8.022 2.617  0.307  C24 UUC 26 
UUC C25 CBT C 0 1 Y N N N N N 18.612 4.130  7.489  -7.484 2.662  -1.937 C25 UUC 27 
UUC N3  N6  N 0 1 N N N N N N 21.238 14.001 11.267 6.656  -4.420 -2.706 N3  UUC 28 
UUC N4  N7  N 0 1 Y N N N N N 18.993 12.251 12.177 3.877  -3.772 -1.574 N4  UUC 29 
UUC N5  N9  N 0 1 Y N N N N N 19.344 10.491 13.261 3.471  -2.007 -0.335 N5  UUC 30 
UUC N6  NAB N 0 1 N N N N N N 15.345 5.342  11.170 2.459  6.018  -0.076 N6  UUC 31 
UUC N7  NAG N 0 1 N N N N N N 15.964 6.095  13.211 3.243  3.245  0.144  N7  UUC 32 
UUC N8  NBL N 0 1 Y N N N N N 16.924 7.001  8.325  -5.572 0.052  -0.502 N8  UUC 33 
UUC N9  NBN N 0 1 Y N N N N N 16.419 5.237  7.233  -5.768 0.871  -2.516 N9  UUC 34 
UUC N10 NBQ N 0 1 Y N N N N N 19.128 6.349  8.843  -7.208 1.613  0.552  N10 UUC 35 
UUC N11 NBS N 0 1 Y N N N N N 19.763 4.331  8.030  -8.165 3.136  -0.900 N11 UUC 36 
UUC N12 NBU N 0 1 N N N N N N 18.418 3.039  6.865  -7.640 3.213  -3.197 N12 UUC 37 
UUC O1  O2* O 0 1 N N N N N N 17.808 10.187 7.843  -7.173 -1.601 1.680  O1  UUC 38 
UUC O2  O3* O 0 1 N N N N N N 15.609 11.502 8.261  -5.360 -2.992 2.924  O2  UUC 39 
UUC O3  O4* O 0 1 N N N N N N 15.722 8.382  9.695  -3.871 -1.439 0.275  O3  UUC 40 
UUC O4  O5* O 0 1 N N N N N N 14.062 9.567  11.851 -1.687 -3.349 0.136  O4  UUC 41 
UUC O5  OAE O 0 1 N N N N N N 14.926 4.060  12.984 4.879  3.752  0.098  O5  UUC 42 
UUC O6  OAF O 0 1 N N N N N N 16.969 4.137  12.512 5.240  4.549  0.940  O6  UUC 43 
UUC O7  OAJ O 0 1 N N N N N N 18.764 8.302  13.080 3.168  0.313  0.145  O7  UUC 44 
UUC O8  OAM O 0 1 N N N N N N 18.876 9.626  16.209 2.120  -1.956 2.653  O8  UUC 45 
UUC O9  OAO O 0 1 N N N N N N 19.262 7.239  15.775 2.182  0.429  3.544  O9  UUC 46 
UUC S1  SAD S 0 1 N N N N N N 15.818 4.933  12.435 3.723  4.907  0.382  S1  UUC 47 
UUC H1  H1  H 0 1 N N N N N N 17.743 8.502  9.531  -5.020 -0.206 1.519  H1  UUC 48 
UUC H2  H2  H 0 1 N N N N N N 23.659 11.008 13.248 7.812  -0.690 -0.620 H2  UUC 49 
UUC H3  H3  H 0 1 N N N N N N 16.472 8.955  6.902  -6.470 -2.352 -0.131 H3  UUC 50 
UUC H4  H4  H 0 1 N N N N N N 14.573 9.807  7.841  -5.392 -4.024 1.119  H4  UUC 51 
UUC H5  H5  H 0 1 N N N N N N 16.208 10.230 10.392 -3.197 -2.330 2.030  H5  UUC 52 
UUC H6  H6  H 0 1 N N N N N N 13.777 10.942 10.403 -3.066 -4.626 0.993  H6  UUC 53 
UUC H7  H7  H 0 1 N N N N N N 13.333 9.249  9.997  -3.550 -3.907 -0.562 H7  UUC 54 
UUC H8  H8  H 0 1 N N N N N N 14.677 3.631  9.922  4.219  6.912  -1.037 H8  UUC 55 
UUC H9  H9  H 0 1 N N N N N N 16.315 4.238  9.505  3.984  7.375  0.730  H9  UUC 56 
UUC H10 H10 H 0 1 N N N N N N 13.703 6.930  11.240 2.166  4.381  -1.510 H10 UUC 57 
UUC H11 H11 H 0 1 N N N N N N 13.072 5.275  10.941 3.434  5.621  -2.003 H11 UUC 58 
UUC H12 H12 H 0 1 N N N N N N 16.388 8.022  12.637 3.416  2.965  2.219  H12 UUC 59 
UUC H13 H13 H 0 1 N N N N N N 17.292 6.730  11.777 4.681  2.180  1.245  H13 UUC 60 
UUC H14 H14 H 0 1 N N N N N N 18.765 6.377  13.661 1.738  1.346  1.270  H14 UUC 61 
UUC H15 H15 H 0 1 N N N N N N 20.227 8.953  14.332 1.674  -1.137 0.342  H15 UUC 62 
UUC H16 H16 H 0 1 N N N N N N 17.326 9.700  14.841 4.096  -1.664 2.074  H16 UUC 63 
UUC H17 H17 H 0 1 N N N N N N 17.185 7.439  15.684 4.152  0.498  2.881  H17 UUC 64 
UUC H18 H18 H 0 1 N N N N N N 14.335 10.210 13.804 -1.395 -4.339 -1.654 H18 UUC 65 
UUC H19 H19 H 0 1 N N N N N N 14.047 11.504 12.592 -1.016 -5.275 -0.188 H19 UUC 66 
UUC H20 H20 H 0 1 N N N N N N 15.006 6.772  7.496  -4.441 -0.741 -2.178 H20 UUC 67 
UUC H21 H21 H 0 1 N N N N N N 20.944 5.523  9.116  -8.596 3.033  1.122  H21 UUC 68 
UUC H22 H22 H 0 1 N N N N N N 22.137 14.399 11.084 5.962  -5.058 -2.933 H22 UUC 69 
UUC H23 H23 H 0 1 N N N N N N 20.777 13.808 10.401 7.562  -4.555 -3.026 H23 UUC 70 
UUC H24 H24 H 0 1 N N N N N N 16.240 5.812  14.130 3.635  2.874  -0.709 H24 UUC 71 
UUC H25 H25 H 0 1 N N N N N N 19.248 2.482  6.901  -7.136 2.859  -3.947 H25 UUC 72 
UUC H26 H26 H 0 1 N N N N N N 17.663 2.541  7.292  -8.253 3.953  -3.331 H26 UUC 73 
UUC H27 H27 H 0 1 N N N N N N 17.703 10.866 7.187  -7.810 -2.309 1.845  H27 UUC 74 
UUC H28 H28 H 0 1 N N N N N N 14.822 11.930 8.577  -6.258 -3.202 3.214  H28 UUC 75 
UUC H29 H29 H 0 1 N N N N N N 14.907 4.177  13.927 5.072  3.611  -0.839 H29 UUC 76 
UUC H30 H30 H 0 1 N N N N N N 17.349 4.212  13.379 5.260  4.244  1.858  H30 UUC 77 
UUC H31 H31 H 0 1 N N N N N N 18.259 9.592  16.930 2.302  -2.091 3.593  H31 UUC 78 
UUC H32 H32 H 0 1 N N N N N N 19.283 7.497  16.689 2.353  -0.094 4.339  H32 UUC 79 
# 
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 
UUC C1  C2  DOUB Y N 1  
UUC C1  N2  SING Y N 2  
UUC C1  N5  SING Y N 3  
UUC C2  C3  SING Y N 4  
UUC C2  N4  SING Y N 5  
UUC C3  N1  DOUB Y N 6  
UUC C3  N3  SING N N 7  
UUC C4  C18 SING N N 8  
UUC C4  N4  DOUB Y N 9  
UUC C4  N5  SING Y N 10 
UUC N1  C6  SING Y N 11 
UUC N2  C6  DOUB Y N 12 
UUC C5  C7  SING N N 13 
UUC C5  N8  SING N N 14 
UUC C5  O3  SING N N 15 
UUC C7  C8  SING N N 16 
UUC C7  O1  SING N N 17 
UUC C8  C9  SING N N 18 
UUC C8  O2  SING N N 19 
UUC C9  C10 SING N N 20 
UUC C9  O3  SING N N 21 
UUC C10 O4  SING N N 22 
UUC C11 N6  SING N N 23 
UUC C11 S1  SING N N 24 
UUC C12 N6  SING N N 25 
UUC C12 S1  SING N N 26 
UUC C13 C14 SING N N 27 
UUC C13 N7  SING N N 28 
UUC C14 C17 SING N N 29 
UUC C14 O7  SING N N 30 
UUC C15 C16 SING N N 31 
UUC C15 N5  SING N N 32 
UUC C15 O7  SING N N 33 
UUC C16 C17 SING N N 34 
UUC C16 O8  SING N N 35 
UUC C17 O9  SING N N 36 
UUC C18 C19 TRIP N N 37 
UUC C19 C20 SING N N 38 
UUC C20 O4  SING N N 39 
UUC C21 N8  SING Y N 40 
UUC C21 N9  DOUB Y N 41 
UUC C22 C23 DOUB Y N 42 
UUC C22 C25 SING Y N 43 
UUC C22 N9  SING Y N 44 
UUC C23 N8  SING Y N 45 
UUC C23 N10 SING Y N 46 
UUC C24 N10 DOUB Y N 47 
UUC C24 N11 SING Y N 48 
UUC C25 N11 DOUB Y N 49 
UUC C25 N12 SING N N 50 
UUC N6  S1  SING N N 51 
UUC N7  S1  SING N N 52 
UUC O5  S1  SING N N 53 
UUC O6  S1  SING N N 54 
UUC C5  H1  SING N N 55 
UUC C6  H2  SING N N 56 
UUC C7  H3  SING N N 57 
UUC C8  H4  SING N N 58 
UUC C9  H5  SING N N 59 
UUC C10 H6  SING N N 60 
UUC C10 H7  SING N N 61 
UUC C11 H8  SING N N 62 
UUC C11 H9  SING N N 63 
UUC C12 H10 SING N N 64 
UUC C12 H11 SING N N 65 
UUC C13 H12 SING N N 66 
UUC C13 H13 SING N N 67 
UUC C14 H14 SING N N 68 
UUC C15 H15 SING N N 69 
UUC C16 H16 SING N N 70 
UUC C17 H17 SING N N 71 
UUC C20 H18 SING N N 72 
UUC C20 H19 SING N N 73 
UUC C21 H20 SING N N 74 
UUC C24 H21 SING N N 75 
UUC N3  H22 SING N N 76 
UUC N3  H23 SING N N 77 
UUC N7  H24 SING N N 78 
UUC N12 H25 SING N N 79 
UUC N12 H26 SING N N 80 
UUC O1  H27 SING N N 81 
UUC O2  H28 SING N N 82 
UUC O5  H29 SING N N 83 
UUC O6  H30 SING N N 84 
UUC O8  H31 SING N N 85 
UUC O9  H32 SING N N 86 
# 
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 
UUC InChI            InChI                1.06  "InChI=1S/C25H32N12O9S/c26-20-14-22(30-6-28-20)36(8-32-14)24-18(40)17(39)12(46-24)5-44-3-1-2-13-34-15-21(27)29-7-31-23(15)37(13)25-19(41)16(38)11(45-25)4-33-47(42,43)9-35(47)10-47/h6-8,11-12,16-19,24-25,33,38-43H,3-5,9-10H2,(H2,26,28,30)(H2,27,29,31)/t11-,12-,16-,17-,18-,19-,24-,25-/m1/s1" 
UUC InChIKey         InChI                1.06  BJHXXPYZEKVTNN-AKONZDDMSA-N                                                                                                                                                                                                                                                                        
UUC SMILES_CANONICAL CACTVS               3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CN[S]78(O)(O)CN7C8)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O"                                                                                                                                                                           
UUC SMILES           CACTVS               3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](COCC#Cc4nc5c(N)ncnc5n4[CH]6O[CH](CN[S]78(O)(O)CN7C8)[CH](O)[CH]6O)[CH](O)[CH]3O"                                                                                                                                                                                       
UUC 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)CNS78(CN7C8)(O)O)O)O)N)O)O)N"                                                                                                                                                                     
UUC SMILES           "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COCC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CNS78(CN7C8)(O)O)O)O)N)O)O)N"                                                                                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           UUC 
_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        "(2~{R},3~{R},4~{S},5~{R})-2-[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]-5-[[[1,1-bis(oxidanyl)-1$l^{6}-thia-3-azabicyclo[1.1.0]butan-1-yl]amino]methyl]oxolane-3,4-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UUC "Create component" 2023-09-07 PDBE 
UUC "Initial release"  2025-03-19 RCSB 
# 
