data_UJT
# 
_chem_comp.id                                    UJT 
_chem_comp.name                                  "(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[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-(3-oxidanylpropyl)amino]methyl]oxolane-3,4-diol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H33 N11 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-06 
_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                        627.609 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UJT 
_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        8QGG 
_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 
UJT N1  N1  N 0 1 Y N N N N N 19.695 4.080  7.699  -7.902 2.439  0.770  N1  UJT 1  
UJT C7  C1  C 0 1 N N N N N N 14.067 9.747  10.513 -0.998 -2.790 -0.434 C7  UJT 2  
UJT C8  C2  C 0 1 N N N N N N 13.035 8.460  12.306 -0.156 -0.734 -1.396 C8  UJT 3  
UJT N2  N2  N 0 1 Y N N N N N 19.214 6.228  8.674  -6.242 1.076  1.622  N2  UJT 4  
UJT C9  C3  C 0 1 N N N N N N 13.052 7.141  11.548 -0.672 -1.176 -2.767 C9  UJT 5  
UJT O1  O1  O 0 1 N N N N N N 10.911 6.386  12.388 -1.646 -0.360 -4.823 O1  UJT 6  
UJT C1  C4  C 0 1 Y N N N N N 19.999 5.195  8.368  -7.273 1.877  1.786  C1  UJT 7  
UJT O5  O2  O 0 1 N N N N N N 18.959 9.425  16.171 3.244  3.232  -0.322 O5  UJT 8  
UJT C5  C5  C 0 1 N N R N N N 16.936 8.234  8.902  -3.821 -0.773 0.684  C5  UJT 9  
UJT C6  C6  C 0 1 N N R N N N 15.440 9.668  9.880  -1.986 -2.144 0.539  C6  UJT 10 
UJT N3  N3  N 0 1 Y N N N N N 16.919 6.917  8.285  -4.769 0.025  -0.097 N3  UJT 11 
UJT C4  C7  C 0 1 Y N N N N N 17.518 4.955  7.484  -6.424 1.369  -0.710 C4  UJT 12 
UJT O4  O3  O 0 1 N N N N N N 19.327 6.851  15.716 0.872  3.030  0.580  O4  UJT 13 
UJT C3  C8  C 0 1 Y N N N N N 15.881 6.305  7.628  -4.802 0.138  -1.455 C3  UJT 14 
UJT O3  O4  O 0 1 N N N N N N 15.945 7.479  13.209 0.579  -0.454 3.360  O3  UJT 15 
UJT C2  C9  C 0 1 Y N N N N N 17.975 6.050  8.197  -5.788 0.796  0.404  C2  UJT 16 
UJT N4  N4  N 0 1 Y N N N N N 16.184 5.133  7.128  -5.773 0.927  -1.812 N4  UJT 17 
UJT N   N5  N 0 1 N N N N N N 18.125 2.773  6.623  -8.187 2.812  -1.541 N   UJT 18 
UJT C   C10 C 0 1 Y N N N N N 18.435 3.920  7.240  -7.520 2.219  -0.483 C   UJT 19 
UJT O   O5  O 0 1 N N N N N N 15.890 8.304  9.852  -2.608 -0.991 -0.068 O   UJT 20 
UJT C10 C11 C 0 1 N N N N N N 12.275 6.044  12.227 -1.057 0.056  -3.589 C10 UJT 21 
UJT C11 C12 C 0 1 N N N N N N 14.473 10.401 12.880 1.303  -2.654 -1.177 C11 UJT 22 
UJT C12 C13 C 0 1 N N N N N N 15.886 10.799 12.882 2.558  -1.946 -0.880 C12 UJT 23 
UJT C13 C14 C 0 1 N N N N N N 17.069 11.010 12.867 3.559  -1.380 -0.642 C13 UJT 24 
UJT C14 C15 C 0 1 Y N N N N N 18.457 11.314 12.826 4.780  -0.691 -0.352 C14 UJT 25 
UJT C15 C16 C 0 1 Y N N N N N 20.331 12.239 12.390 6.897  -0.196 -0.285 C15 UJT 26 
UJT C16 C17 C 0 1 Y N N N N N 21.405 13.002 11.898 8.296  -0.096 -0.385 C16 UJT 27 
UJT C17 C18 C 0 1 Y N N N N N 22.802 11.343 12.698 8.212  1.857  0.842  C17 UJT 28 
UJT C18 C19 C 0 1 Y N N N N N 20.643 11.033 12.992 6.210  0.809  0.422  C18 UJT 29 
UJT C19 C20 C 0 1 N N R N N N 19.292 9.093  13.817 3.771  1.222  0.965  C19 UJT 30 
UJT C20 C21 C 0 1 N N R N N N 18.315 7.028  13.515 1.632  1.040  1.778  C20 UJT 31 
UJT C21 C22 C 0 1 N N N N N N 17.012 6.594  12.884 0.481  0.063  2.031  C21 UJT 32 
UJT C22 C23 C 0 1 N N S N N N 18.227 7.401  15.003 1.456  1.736  0.411  C22 UJT 33 
UJT C23 C24 C 0 1 N N R N N N 18.345 8.926  14.988 2.895  1.859  -0.136 C23 UJT 34 
UJT C24 C25 C 0 1 N N S N N N 15.471 10.084 8.419  -3.154 -3.110 0.839  C24 UJT 35 
UJT C25 C26 C 0 1 N N R N N N 16.745 9.394  7.910  -4.389 -2.187 0.937  C25 UJT 36 
UJT N10 N6  N 0 1 Y N N N N N 19.436 10.429 13.262 4.880  0.475  0.367  N10 UJT 37 
UJT N5  N7  N 0 1 N N N N N N 14.141 9.345  11.923 0.174  -1.918 -0.592 N5  UJT 38 
UJT N6  N8  N 0 1 Y N N N N N 18.958 12.417 12.314 5.976  -1.079 -0.729 N6  UJT 39 
UJT N7  N9  N 0 1 N N N N N N 21.253 14.114 11.168 9.027  -1.053 -1.067 N7  UJT 40 
UJT N8  N10 N 0 1 Y N N N N N 22.651 12.522 12.087 8.901  0.939  0.190  N8  UJT 41 
UJT N9  N11 N 0 1 Y N N N N N 21.865 10.529 13.187 6.902  1.806  0.963  N9  UJT 42 
UJT O2  O6  O 0 1 N N N N N N 18.826 8.197  12.832 2.884  0.328  1.671  O2  UJT 43 
UJT O6  O7  O 0 1 N N N N N N 15.549 11.500 8.325  -2.937 -3.789 2.078  O6  UJT 44 
UJT O7  O8  O 0 1 N N N N N N 17.878 10.252 7.971  -4.972 -2.267 2.239  O7  UJT 45 
UJT H8  H1  H 0 1 N N N N N N 13.695 10.780 10.448 -0.681 -3.757 -0.042 H8  UJT 46 
UJT H9  H2  H 0 1 N N N N N N 13.380 9.075  9.978  -1.479 -2.931 -1.401 H9  UJT 47 
UJT H10 H3  H 0 1 N N N N N N 13.110 8.248  13.383 0.737  -0.122 -1.525 H10 UJT 48 
UJT H11 H4  H 0 1 N N N N N N 12.085 8.974  12.098 -0.925 -0.153 -0.888 H11 UJT 49 
UJT H13 H5  H 0 1 N N N N N N 12.619 7.308  10.551 0.108  -1.731 -3.288 H13 UJT 50 
UJT H12 H6  H 0 1 N N N N N N 14.097 6.813  11.444 -1.546 -1.814 -2.638 H12 UJT 51 
UJT H16 H7  H 0 1 N N N N N N 10.454 5.673  12.818 -1.845 0.368  -5.428 H16 UJT 52 
UJT H6  H8  H 0 1 N N N N N N 21.021 5.270  8.708  -7.616 2.083  2.789  H6  UJT 53 
UJT H28 H9  H 0 1 N N N N N N 19.014 10.372 16.124 2.647  3.714  -0.911 H28 UJT 54 
UJT H   H10 H 0 1 N N N N N N 17.902 8.378  9.408  -3.597 -0.279 1.630  H   UJT 55 
UJT H1  H11 H 0 1 N N N N N N 16.142 10.293 10.451 -1.480 -1.863 1.462  H1  UJT 56 
UJT H26 H12 H 0 1 N N N N N N 19.261 7.089  16.633 -0.010 3.014  0.976  H26 UJT 57 
UJT H7  H13 H 0 1 N N N N N N 14.902 6.750  7.532  -4.121 -0.354 -2.134 H7  UJT 58 
UJT H24 H14 H 0 1 N N N N N N 15.145 7.176  12.797 -0.120 -1.081 3.590  H24 UJT 59 
UJT H5  H15 H 0 1 N N N N N N 18.929 2.179  6.599  -8.942 3.396  -1.372 H5  UJT 60 
UJT H4  H16 H 0 1 N N N N N N 17.388 2.316  7.120  -7.898 2.643  -2.452 H4  UJT 61 
UJT H15 H17 H 0 1 N N N N N N 12.343 5.130  11.618 -1.773 0.657  -3.029 H15 UJT 62 
UJT H14 H18 H 0 1 N N N N N N 12.714 5.858  13.218 -0.166 0.649  -3.793 H14 UJT 63 
UJT H18 H19 H 0 1 N N N N N N 13.867 11.287 12.638 1.171  -2.723 -2.257 H18 UJT 64 
UJT H17 H20 H 0 1 N N N N N N 14.215 10.044 13.888 1.342  -3.657 -0.752 H17 UJT 65 
UJT H21 H21 H 0 1 N N N N N N 23.821 11.003 12.811 8.743  2.681  1.295  H21 UJT 66 
UJT H2  H22 H 0 1 N N N N N N 20.284 8.757  14.152 4.152  1.989  1.640  H2  UJT 67 
UJT H3  H23 H 0 1 N N N N N N 19.039 6.206  13.413 1.683  1.779  2.577  H3  UJT 68 
UJT H23 H24 H 0 1 N N N N N N 17.136 6.572  11.791 0.538  -0.758 1.317  H23 UJT 69 
UJT H22 H25 H 0 1 N N N N N N 16.760 5.586  13.245 -0.469 0.583  1.913  H22 UJT 70 
UJT H25 H26 H 0 1 N N N N N N 17.259 7.090  15.423 0.843  1.125  -0.253 H25 UJT 71 
UJT H27 H27 H 0 1 N N N N N N 17.372 9.396  14.784 2.999  1.310  -1.072 H27 UJT 72 
UJT H29 H28 H 0 1 N N N N N N 14.591 9.688  7.891  -3.276 -3.826 0.027  H29 UJT 73 
UJT H31 H29 H 0 1 N N N N N N 16.584 9.001  6.895  -5.121 -2.447 0.173  H31 UJT 74 
UJT H19 H31 H 0 1 N N N N N N 22.148 14.434 10.857 8.574  -1.803 -1.483 H19 UJT 75 
UJT H20 H32 H 0 1 N N N N N N 20.676 13.916 10.375 9.992  -0.973 -1.130 H20 UJT 76 
UJT H30 H33 H 0 1 N N N N N N 15.568 11.757 7.410  -3.640 -4.408 2.316  H30 UJT 77 
UJT H32 H34 H 0 1 N N N N N N 18.643 9.790  7.649  -5.344 -3.134 2.451  H32 UJT 78 
# 
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 
UJT N   C   SING N N 1  
UJT C   N1  DOUB Y N 2  
UJT N1  C1  SING Y N 3  
UJT C1  N2  DOUB Y N 4  
UJT N2  C2  SING Y N 5  
UJT C2  N3  SING Y N 6  
UJT C3  N3  SING Y N 7  
UJT N4  C3  DOUB Y N 8  
UJT C4  N4  SING Y N 9  
UJT C   C4  SING Y N 10 
UJT C2  C4  DOUB Y N 11 
UJT N3  C5  SING N N 12 
UJT C5  O   SING N N 13 
UJT O   C6  SING N N 14 
UJT C7  C6  SING N N 15 
UJT N5  C7  SING N N 16 
UJT C8  N5  SING N N 17 
UJT C9  C8  SING N N 18 
UJT C10 C9  SING N N 19 
UJT O1  C10 SING N N 20 
UJT C11 N5  SING N N 21 
UJT C12 C11 SING N N 22 
UJT C13 C12 TRIP N N 23 
UJT C14 C13 SING N N 24 
UJT C14 N6  DOUB Y N 25 
UJT N6  C15 SING Y N 26 
UJT C15 C16 DOUB Y N 27 
UJT N7  C16 SING N N 28 
UJT C16 N8  SING Y N 29 
UJT N8  C17 DOUB Y N 30 
UJT C17 N9  SING Y N 31 
UJT N9  C18 DOUB Y N 32 
UJT C15 C18 SING Y N 33 
UJT C18 N10 SING Y N 34 
UJT N10 C14 SING Y N 35 
UJT C19 N10 SING N N 36 
UJT C19 O2  SING N N 37 
UJT O2  C20 SING N N 38 
UJT C21 C20 SING N N 39 
UJT O3  C21 SING N N 40 
UJT C20 C22 SING N N 41 
UJT O4  C22 SING N N 42 
UJT C22 C23 SING N N 43 
UJT C23 C19 SING N N 44 
UJT O5  C23 SING N N 45 
UJT C6  C24 SING N N 46 
UJT O6  C24 SING N N 47 
UJT C24 C25 SING N N 48 
UJT C5  C25 SING N N 49 
UJT C25 O7  SING N N 50 
UJT C7  H8  SING N N 51 
UJT C7  H9  SING N N 52 
UJT C8  H10 SING N N 53 
UJT C8  H11 SING N N 54 
UJT C9  H13 SING N N 55 
UJT C9  H12 SING N N 56 
UJT O1  H16 SING N N 57 
UJT C1  H6  SING N N 58 
UJT O5  H28 SING N N 59 
UJT C5  H   SING N N 60 
UJT C6  H1  SING N N 61 
UJT O4  H26 SING N N 62 
UJT C3  H7  SING N N 63 
UJT O3  H24 SING N N 64 
UJT N   H5  SING N N 65 
UJT N   H4  SING N N 66 
UJT C10 H15 SING N N 67 
UJT C10 H14 SING N N 68 
UJT C11 H18 SING N N 69 
UJT C11 H17 SING N N 70 
UJT C17 H21 SING N N 71 
UJT C19 H2  SING N N 72 
UJT C20 H3  SING N N 73 
UJT C21 H23 SING N N 74 
UJT C21 H22 SING N N 75 
UJT C22 H25 SING N N 76 
UJT C23 H27 SING N N 77 
UJT C24 H29 SING N N 78 
UJT C25 H31 SING N N 79 
UJT N7  H19 SING N N 80 
UJT N7  H20 SING N N 81 
UJT O6  H30 SING N N 82 
UJT O7  H32 SING N N 83 
# 
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 
UJT InChI            InChI                1.06  "InChI=1S/C26H33N11O8/c27-21-15-23(31-9-29-21)36(11-33-15)25-19(42)17(40)12(44-25)7-35(5-2-6-38)4-1-3-14-34-16-22(28)30-10-32-24(16)37(14)26-20(43)18(41)13(8-39)45-26/h9-13,17-20,25-26,38-43H,2,4-8H2,(H2,27,29,31)(H2,28,30,32)/t12-,13+,17+,18+,19+,20+,25-,26-/m0/s1" 
UJT InChIKey         InChI                1.06  FIHPXHNEJQUZOK-ILVBEZOOSA-N                                                                                                                                                                                                                                                
UJT SMILES_CANONICAL CACTVS               3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN(CCCO)CC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O"                                                                                                                                                             
UJT SMILES           CACTVS               3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CN(CCCO)CC#Cc4nc5c(N)ncnc5n4[CH]6O[CH](CO)[CH](O)[CH]6O)[CH](O)[CH]3O"                                                                                                                                                                         
UJT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN(CCCO)CC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O)N)O)O)N"                                                                                                                                                     
UJT SMILES           "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCCO)CC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CO)O)O)N)O)O)N"                                                                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           UJT 
_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-(6-aminopurin-9-yl)-5-[[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-(3-oxidanylpropyl)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 
UJT "Create component" 2023-09-06 PDBE 
UJT "Initial release"  2025-03-19 RCSB 
# 
