data_Q0U
# 
_chem_comp.id                                    Q0U 
_chem_comp.name                                  "[[(3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]methyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H34 F3 N8 O14 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2022-05-31 
_chem_comp.pdbx_modified_date                    2022-09-16 
_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                        789.525 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q0U 
_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        8D0F 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
Q0U C14 C1  C 0 1 N N N -10.469 6.829  27.436 -4.321  1.282  -2.441 C14 Q0U 1  
Q0U C15 C2  C 0 1 N N R -11.107 7.594  28.490 -4.788  -0.062 -1.880 C15 Q0U 2  
Q0U C17 C3  C 0 1 N N R -13.160 8.771  27.941 -6.044  -1.052 -0.232 C17 Q0U 3  
Q0U C19 C4  C 0 1 Y N N -14.087 7.831  25.799 -7.202  0.440  1.441  C19 Q0U 4  
Q0U C02 C5  C 0 1 N N R -5.198  12.938 24.538 5.583   3.887  1.746  C02 Q0U 5  
Q0U C03 C6  C 0 1 N N S -4.142  12.526 25.129 4.427   4.906  1.606  C03 Q0U 6  
Q0U C05 C7  C 0 1 N N R -4.200  10.949 25.052 3.192   4.036  1.302  C05 Q0U 7  
Q0U C06 C8  C 0 1 N N N -4.760  10.361 26.186 2.577   4.455  -0.036 C06 Q0U 8  
Q0U C21 C9  C 0 1 Y N N -15.229 9.564  25.111 -8.220  -1.008 2.694  C21 Q0U 9  
Q0U C22 C10 C 0 1 Y N N -14.624 9.888  26.308 -7.526  -1.725 1.706  C22 Q0U 10 
Q0U C24 C11 C 0 1 Y N N -15.551 12.036 26.246 -8.310  -3.690 2.605  C24 Q0U 11 
Q0U C26 C12 C 0 1 Y N N -16.028 10.572 24.494 -8.967  -1.733 3.639  C26 Q0U 12 
Q0U C28 C13 C 0 1 N N R -13.410 7.370  28.708 -6.906  -1.206 -1.505 C28 Q0U 13 
Q0U C30 C14 C 0 1 N N S -11.997 6.817  29.099 -6.061  -0.540 -2.614 C30 Q0U 14 
Q0U C35 C15 C 0 1 N N R -5.773  11.700 23.613 4.822   2.571  2.049  C35 Q0U 15 
Q0U C37 C16 C 0 1 Y N N -8.031  12.421 23.967 6.291   0.748  2.581  C37 Q0U 16 
Q0U C38 C17 C 0 1 Y N N -9.392  12.166 24.239 7.058   -0.353 2.248  C38 Q0U 17 
Q0U C39 C18 C 0 1 Y N N -7.487  10.159 24.152 5.657   1.051  0.387  C39 Q0U 18 
Q0U C40 C19 C 0 1 Y N N -8.833  9.824  24.441 6.401   -0.040 -0.020 C40 Q0U 19 
Q0U C41 C20 C 0 1 Y N N -9.790  10.842 24.483 7.118   -0.759 0.924  C41 Q0U 20 
Q0U C42 C21 C 0 1 N N N -11.245 10.507 24.798 7.942   -1.954 0.520  C42 Q0U 21 
Q0U C44 C22 C 0 1 N N N -12.083 12.692 25.921 6.417   -3.565 -0.487 C44 Q0U 22 
Q0U C46 C23 C 0 1 N N N -12.836 14.765 27.079 4.897   -5.115 -1.593 C46 Q0U 23 
Q0U C47 C24 C 0 1 N N N -11.846 15.953 26.878 4.127   -6.393 -1.253 C47 Q0U 24 
Q0U C52 C25 C 0 1 N N N -12.743 12.175 23.481 7.055   -3.934 1.836  C52 Q0U 25 
Q0U F48 F1  F 0 1 N N N -10.573 15.461 26.758 3.249   -6.141 -0.194 F48 Q0U 26 
Q0U F49 F2  F 0 1 N N N -11.948 16.816 27.942 3.400   -6.811 -2.373 F49 Q0U 27 
Q0U F50 F3  F 0 1 N N N -12.140 16.626 25.725 5.029   -7.396 -0.883 F50 Q0U 28 
Q0U N18 N1  N 0 1 Y N N -13.917 8.820  26.718 -6.894  -0.786 0.931  N18 Q0U 29 
Q0U N20 N2  N 0 1 Y N N -14.874 8.278  24.810 -7.981  0.307  2.476  N20 Q0U 30 
Q0U N23 N3  N 0 1 Y N N -14.787 11.129 26.868 -7.599  -3.053 1.700  N23 Q0U 31 
Q0U N25 N4  N 0 1 Y N N -16.156 11.779 25.098 -8.980  -3.059 3.553  N25 Q0U 32 
Q0U N27 N5  N 0 1 N N N -16.723 10.314 23.210 -9.671  -1.081 4.636  N27 Q0U 33 
Q0U N36 N6  N 1 1 Y N N -7.136  11.418 23.932 5.623   1.409  1.656  N36 Q0U 34 
Q0U N43 N7  N 0 1 N N N -12.049 11.809 24.718 7.118   -3.163 0.592  N43 Q0U 35 
Q0U N45 N8  N 0 1 N N N -12.811 13.931 25.870 5.659   -4.678 -0.421 N45 Q0U 36 
Q0U O01 O1  O 0 1 N N N -5.027  14.078 23.622 6.445   4.238  2.830  O01 Q0U 37 
Q0U O04 O2  O 0 1 N N N -2.866  12.930 24.453 4.244   5.626  2.826  O04 Q0U 38 
Q0U O07 O3  O 0 1 N N N -4.729  8.999  25.919 1.368   3.724  -0.253 O07 Q0U 39 
Q0U O09 O4  O 0 1 N N N -4.884  6.530  26.537 0.096   5.339  -1.717 O09 Q0U 40 
Q0U O10 O5  O 0 1 N N N -6.781  8.186  27.256 -0.886  3.034  -1.417 O10 Q0U 41 
Q0U O12 O6  O 0 1 N N N -7.784  6.166  28.436 -2.066  3.078  -3.648 O12 Q0U 42 
Q0U O13 O7  O 0 1 N N N -9.380  7.673  26.988 -3.082  1.649  -1.832 O13 Q0U 43 
Q0U O16 O8  O 0 1 N N N -11.871 8.908  27.758 -5.189  0.081  -0.500 O16 Q0U 44 
Q0U O29 O9  O 0 1 N N N -14.085 7.571  29.802 -7.120  -2.587 -1.800 O29 Q0U 45 
Q0U O31 O10 O 0 1 N N N -11.815 6.889  30.540 -5.727  -1.489 -3.628 O31 Q0U 46 
Q0U O32 O11 O 0 1 N N N -7.606  6.168  25.977 -3.183  4.274  -1.727 O32 Q0U 47 
Q0U O33 O12 O 0 1 N N N -4.508  8.227  28.351 1.274   3.424  -2.864 O33 Q0U 48 
Q0U O34 O13 O 0 1 N N N -5.039  10.645 23.815 3.637   2.672  1.230  O34 Q0U 49 
Q0U O51 O14 O 0 1 N N N -11.486 12.365 26.923 6.469   -2.925 -1.519 O51 Q0U 50 
Q0U P08 P1  P 0 1 N N N -5.180  7.919  27.047 0.455   3.912  -1.566 P08 Q0U 51 
Q0U P11 P2  P 0 1 N N N -7.887  6.989  27.152 -2.299  3.010  -2.188 P11 Q0U 52 
Q0U H1  H1  H 0 1 N N N -10.087 5.874  27.825 -4.185  1.198  -3.520 H1  Q0U 53 
Q0U H2  H2  H 0 1 N N N -11.174 6.634  26.615 -5.071  2.045  -2.228 H2  Q0U 54 
Q0U H3  H3  H 0 1 N N N -10.354 7.994  29.185 -3.996  -0.806 -1.971 H3  Q0U 55 
Q0U H5  H5  H 0 1 N N N -13.534 9.559  28.611 -5.446  -1.949 -0.068 H5  Q0U 56 
Q0U H6  H6  H 0 1 N N N -13.656 6.842  25.857 -6.849  1.381  1.048  H6  Q0U 57 
Q0U H7  H7  H 0 1 N N N -5.992  13.184 25.258 6.145   3.805  0.815  H7  Q0U 58 
Q0U H8  H8  H 0 1 N N N -4.102  12.820 26.188 4.622   5.593  0.782  H8  Q0U 59 
Q0U H9  H9  H 0 1 N N N -3.178  10.577 24.887 2.456   4.147  2.098  H9  Q0U 60 
Q0U H10 H10 H 0 1 N N N -4.165  10.596 27.081 2.358   5.522  -0.017 H10 Q0U 61 
Q0U H11 H11 H 0 1 N N N -5.794  10.706 26.333 3.280   4.242  -0.841 H11 Q0U 62 
Q0U H12 H12 H 0 1 N N N -15.677 13.009 26.696 -8.349  -4.768 2.572  H12 Q0U 63 
Q0U H13 H13 H 0 1 N N N -13.897 6.669  28.014 -7.857  -0.687 -1.386 H13 Q0U 64 
Q0U H14 H14 H 0 1 N N N -11.927 5.772  28.764 -6.594  0.308  -3.043 H14 Q0U 65 
Q0U H15 H15 H 0 1 N N N -5.708  12.034 22.567 4.558   2.515  3.105  H15 Q0U 66 
Q0U H16 H16 H 0 1 N N N -7.704  13.434 23.785 6.236   1.068  3.611  H16 Q0U 67 
Q0U H17 H17 H 0 1 N N N -10.111 12.971 24.259 7.603   -0.890 3.010  H17 Q0U 68 
Q0U H18 H18 H 0 1 N N N -6.739  9.381  24.111 5.096   1.617  -0.342 H18 Q0U 69 
Q0U H19 H19 H 0 1 N N N -9.115  8.798  24.626 6.425   -0.328 -1.061 H19 Q0U 70 
Q0U H20 H20 H 0 1 N N N -11.630 9.783  24.065 8.302   -1.819 -0.500 H20 Q0U 71 
Q0U H21 H21 H 0 1 N N N -11.321 10.081 25.809 8.792   -2.054 1.195  H21 Q0U 72 
Q0U H22 H22 H 0 1 N N N -12.527 14.167 27.949 5.581   -5.312 -2.418 H22 Q0U 73 
Q0U H23 H23 H 0 1 N N N -13.853 15.152 27.242 4.194   -4.334 -1.882 H23 Q0U 74 
Q0U H24 H24 H 0 1 N N N -13.260 13.136 23.620 6.239   -3.561 2.454  H24 Q0U 75 
Q0U H25 H25 H 0 1 N N N -12.012 12.267 22.664 6.884   -4.985 1.603  H25 Q0U 76 
Q0U H26 H26 H 0 1 N N N -13.478 11.397 23.229 7.997   -3.830 2.376  H26 Q0U 77 
Q0U H27 H27 H 0 1 N N N -17.235 11.129 22.938 -9.653  -0.113 4.689  H27 Q0U 78 
Q0U H28 H28 H 0 1 N N N -16.049 10.093 22.505 -10.182 -1.593 5.282  H28 Q0U 79 
Q0U H29 H29 H 0 1 N N N -13.286 14.216 25.037 5.617   -5.188 0.403  H29 Q0U 80 
Q0U H30 H30 H 0 1 N N N -5.866  14.304 23.237 6.875   5.098  2.728  H30 Q0U 81 
Q0U H31 H31 H 0 1 N N N -2.126  12.592 24.944 5.014   6.145  3.096  H31 Q0U 82 
Q0U H33 H33 H 0 1 N N N -14.226 6.742  30.244 -7.656  -2.742 -2.590 H33 Q0U 83 
Q0U H34 H34 H 0 1 N N N -12.454 6.332  30.969 -6.490  -1.823 -4.120 H34 Q0U 84 
Q0U H35 H35 H 0 1 N N N -7.414  5.279  26.250 -3.376  4.295  -0.779 H35 Q0U 85 
Q0U H36 H36 H 0 1 N N N -4.002  7.474  28.633 1.543   2.496  -2.833 H36 Q0U 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 
Q0U C14 C15 SING N N 1  
Q0U C14 O13 SING N N 2  
Q0U C15 C30 SING N N 3  
Q0U C17 C28 SING N N 4  
Q0U C17 N18 SING N N 5  
Q0U C17 O16 SING N N 6  
Q0U C19 N18 SING Y N 7  
Q0U C19 N20 DOUB Y N 8  
Q0U C02 C03 SING N N 9  
Q0U C02 C35 SING N N 10 
Q0U C02 O01 SING N N 11 
Q0U C03 C05 SING N N 12 
Q0U C03 O04 SING N N 13 
Q0U C05 C06 SING N N 14 
Q0U C05 O34 SING N N 15 
Q0U C06 O07 SING N N 16 
Q0U C21 C22 DOUB Y N 17 
Q0U C21 C26 SING Y N 18 
Q0U C21 N20 SING Y N 19 
Q0U C22 N18 SING Y N 20 
Q0U C22 N23 SING Y N 21 
Q0U C24 N23 DOUB Y N 22 
Q0U C24 N25 SING Y N 23 
Q0U C26 N25 DOUB Y N 24 
Q0U C26 N27 SING N N 25 
Q0U C28 C30 SING N N 26 
Q0U C28 O29 SING N N 27 
Q0U C30 O31 SING N N 28 
Q0U C35 N36 SING N N 29 
Q0U C35 O34 SING N N 30 
Q0U C37 C38 DOUB Y N 31 
Q0U C37 N36 SING Y N 32 
Q0U C38 C41 SING Y N 33 
Q0U C39 C40 SING Y N 34 
Q0U C39 N36 DOUB Y N 35 
Q0U C40 C41 DOUB Y N 36 
Q0U C41 C42 SING N N 37 
Q0U C42 N43 SING N N 38 
Q0U C44 N43 SING N N 39 
Q0U C44 N45 SING N N 40 
Q0U C44 O51 DOUB N N 41 
Q0U C46 C47 SING N N 42 
Q0U C46 N45 SING N N 43 
Q0U C47 F48 SING N N 44 
Q0U C47 F49 SING N N 45 
Q0U C47 F50 SING N N 46 
Q0U C52 N43 SING N N 47 
Q0U O07 P08 SING N N 48 
Q0U O09 P08 DOUB N N 49 
Q0U O10 P08 SING N N 50 
Q0U O10 P11 SING N N 51 
Q0U O12 P11 DOUB N N 52 
Q0U O13 P11 SING N N 53 
Q0U O32 P11 SING N N 54 
Q0U O33 P08 SING N N 55 
Q0U C14 H1  SING N N 56 
Q0U C14 H2  SING N N 57 
Q0U C15 H3  SING N N 58 
Q0U C17 H5  SING N N 59 
Q0U C19 H6  SING N N 60 
Q0U C02 H7  SING N N 61 
Q0U C03 H8  SING N N 62 
Q0U C05 H9  SING N N 63 
Q0U C06 H10 SING N N 64 
Q0U C06 H11 SING N N 65 
Q0U C24 H12 SING N N 66 
Q0U C28 H13 SING N N 67 
Q0U C30 H14 SING N N 68 
Q0U C35 H15 SING N N 69 
Q0U C37 H16 SING N N 70 
Q0U C38 H17 SING N N 71 
Q0U C39 H18 SING N N 72 
Q0U C40 H19 SING N N 73 
Q0U C42 H20 SING N N 74 
Q0U C42 H21 SING N N 75 
Q0U C46 H22 SING N N 76 
Q0U C46 H23 SING N N 77 
Q0U C52 H24 SING N N 78 
Q0U C52 H25 SING N N 79 
Q0U C52 H26 SING N N 80 
Q0U N27 H27 SING N N 81 
Q0U N27 H28 SING N N 82 
Q0U N45 H29 SING N N 83 
Q0U O01 H30 SING N N 84 
Q0U O04 H31 SING N N 85 
Q0U O29 H33 SING N N 86 
Q0U O31 H34 SING N N 87 
Q0U O32 H35 SING N N 88 
Q0U O33 H36 SING N N 89 
Q0U C15 O16 SING N N 90 
# 
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 
Q0U SMILES           ACDLabs              12.01 "FC(F)(F)CNC(=O)N(C)Cc1cc[n+](cc1)C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O"                                                                                                                                                                                                                      
Q0U InChI            InChI                1.03  "InChI=1S/C25H33F3N8O14P2/c1-34(24(41)30-9-25(26,27)28)6-12-2-4-35(5-3-12)22-18(39)16(37)13(48-22)7-46-51(42,43)50-52(44,45)47-8-14-17(38)19(40)23(49-14)36-11-33-15-20(29)31-10-32-21(15)36/h2-5,10-11,13-14,16-19,22-23,37-40H,6-9H2,1H3,(H4-,29,30,31,32,41,42,43,44,45)/p+1/t13-,14-,16-,17-,18-,19-,22-,23-/m1/s1" 
Q0U InChIKey         InChI                1.03  APAAALLQLBDNPD-LWKDBSCFSA-O                                                                                                                                                                                                                                                                                             
Q0U SMILES_CANONICAL CACTVS               3.385 "CN(Cc1cc[n+](cc1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O)C(=O)NCC(F)(F)F"                                                                                                                                                                               
Q0U SMILES           CACTVS               3.385 "CN(Cc1cc[n+](cc1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O)C(=O)NCC(F)(F)F"                                                                                                                                                                                          
Q0U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(Cc1cc[n+](cc1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)NCC(F)(F)F"                                                                                                                                                                                
Q0U SMILES           "OpenEye OEToolkits" 2.0.7 "CN(Cc1cc[n+](cc1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)NCC(F)(F)F"                                                                                                                                                                                                                    
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
Q0U "SYSTEMATIC NAME" ACDLabs              12.01 "1-[(2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-4-{[N-methyl(2,2,2-trifluoroethyl)carbamamido]methyl}pyridin-1-ium (non-preferred name)" 
Q0U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]methyl]pyridin-1-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Q0U "Create component" 2022-05-31 RCSB 
Q0U "Initial release"  2022-09-21 RCSB 
# 
