data_W78
# 
_chem_comp.id                                    W78 
_chem_comp.name                                  "3-[(1~{R},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9-fluoranyl-18-oxidanyl-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-6~{H}-imidazo[4,5-d]pyridazin-7-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H22 F N9 O10 P2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-09 
_chem_comp.pdbx_modified_date                    2023-07-21 
_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                        693.519 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W78 
_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        8P01 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
W78 C4  C1  C 0 1 N N R 44.654 2.215  -16.698 -4.178 0.729  -0.012 C4  W78 1  
W78 C13 C2  C 0 1 N N N 43.743 7.041  -17.247 -5.186 -3.890 -1.466 C13 W78 2  
W78 C21 C3  C 0 1 N N R 49.814 1.390  -18.743 1.983  1.247  1.505  C21 W78 3  
W78 C22 C4  C 0 1 N N R 49.590 2.110  -17.422 1.839  1.163  -0.021 C22 W78 4  
W78 C24 C5  C 0 1 N N R 51.312 3.204  -18.587 4.166  0.968  0.653  C24 W78 5  
W78 C28 C6  C 0 1 Y N N 49.682 4.835  -19.650 4.133  -1.492 1.216  C28 W78 6  
W78 C1  C7  C 0 1 N N R 45.608 0.438  -15.518 -3.262 2.839  -0.565 C1  W78 7  
W78 C11 C8  C 0 1 Y N N 43.905 4.597  -17.144 -4.749 -1.696 -0.451 C11 W78 8  
W78 C12 C9  C 0 1 Y N N 44.442 5.848  -16.831 -4.805 -2.486 -1.605 C12 W78 9  
W78 C16 C10 C 0 1 N N N 42.680 4.541  -17.876 -5.058 -2.272 0.794  C16 W78 10 
W78 C18 C11 C 0 1 N N N 46.850 0.521  -14.671 -2.513 3.099  -1.879 C18 W78 11 
W78 C2  C12 C 0 1 N N R 45.813 0.174  -17.006 -2.293 2.209  0.450  C2  W78 12 
W78 C23 C13 C 0 1 N N R 50.949 2.746  -17.184 3.278  1.266  -0.564 C23 W78 13 
W78 C3  C14 C 0 1 N N R 45.727 1.582  -17.576 -2.745 0.735  0.555  C3  W78 14 
W78 C30 C15 C 0 1 Y N N 51.179 5.705  -18.317 5.746  -0.843 -0.139 C30 W78 15 
W78 C31 C16 C 0 1 Y N N 50.347 6.679  -18.839 5.842  -2.225 0.101  C31 W78 16 
W78 C32 C17 C 0 1 Y N N 50.604 8.008  -18.452 6.885  -2.935 -0.517 C32 W78 17 
W78 C34 C18 C 0 1 Y N N 52.349 7.183  -17.179 7.599  -0.969 -1.493 C34 W78 18 
W78 C37 C19 C 0 1 N N N 48.567 1.131  -19.555 1.215  0.095  2.163  C37 W78 19 
W78 C9  C20 C 0 1 Y N N 45.794 4.398  -16.031 -4.211 -0.498 -2.215 C9  W78 20 
W78 F44 F1  F 0 1 N N N 51.915 1.857  -16.703 3.528  2.555  -1.048 F44 W78 21 
W78 N10 N1  N 0 1 Y N N 45.631 5.699  -16.133 -4.468 -1.701 -2.644 N10 W78 22 
W78 N14 N2  N 0 1 N N N 42.587 6.804  -17.926 -5.472 -4.360 -0.232 N14 W78 23 
W78 N15 N3  N 0 1 N N N 42.041 5.601  -18.263 -5.400 -3.525 0.886  N15 W78 24 
W78 N27 N4  N 0 1 Y N N 50.776 4.524  -18.886 4.662  -0.409 0.581  N27 W78 25 
W78 N29 N5  N 0 1 Y N N 49.403 6.115  -19.685 4.826  -2.556 0.933  N29 W78 26 
W78 N33 N6  N 0 1 Y N N 51.631 8.227  -17.602 7.729  -2.268 -1.298 N33 W78 27 
W78 N35 N7  N 0 1 Y N N 52.206 5.892  -17.482 6.639  -0.263 -0.935 N35 W78 28 
W78 N36 N8  N 0 1 N N N 49.894 9.056  -18.867 7.030  -4.297 -0.318 N36 W78 29 
W78 N8  N9  N 0 1 Y N N 44.774 3.675  -16.595 -4.372 -0.446 -0.865 N8  W78 30 
W78 O17 O1  O 0 1 N N N 44.114 8.195  -17.025 -5.249 -4.619 -2.441 O17 W78 31 
W78 O19 O2  O 0 1 N N N 47.441 1.828  -14.729 -1.124 3.277  -1.587 O19 W78 32 
W78 O25 O3  O 0 1 N N N 50.711 2.265  -19.468 3.368  1.132  1.824  O25 W78 33 
W78 O26 O4  O 0 1 N N N 49.310 1.251  -16.300 1.049  2.245  -0.516 O26 W78 34 
W78 O38 O5  O 0 1 N N N 47.763 2.331  -19.600 -0.144 0.123  1.734  O38 W78 35 
W78 O40 O6  O 0 1 N N N 45.688 3.772  -20.061 -1.461 -1.399 3.259  O40 W78 36 
W78 O41 O7  O 0 1 N N N 49.480 3.332  -14.761 -0.732 0.784  -1.544 O41 W78 37 
W78 O5  O8  O 0 1 N N N 44.827 1.652  -15.409 -4.328 1.920  -0.783 O5  W78 38 
W78 O6  O9  O 0 1 N N N 45.333 1.572  -18.962 -2.752 0.312  1.919  O6  W78 39 
W78 O7  O10 O 0 1 N N N 44.761 -0.638 -17.520 -2.407 2.859  1.717  O7  W78 40 
W78 P20 P1  P 0 1 N N R 49.063 1.916  -14.801 -0.044 2.087  -1.686 P20 W78 41 
W78 P39 P2  P 0 1 N N R 46.200 2.410  -20.081 -1.399 -0.017 2.732  P39 W78 42 
W78 S42 S1  S 0 1 N N N 46.062 1.356  -21.657 -1.187 1.347  4.341  S42 W78 43 
W78 S43 S2  S 0 1 N N N 49.755 0.565  -13.644 0.925  2.168  -3.570 S43 W78 44 
W78 H48 H1  H 0 1 N N N 43.664 1.953  -17.101 -4.902 0.720  0.803  H48 W78 45 
W78 H55 H2  H 0 1 N N N 50.313 0.431  -18.542 1.594  2.201  1.865  H55 W78 46 
W78 H56 H3  H 0 1 N N N 48.820 2.887  -17.537 1.398  0.208  -0.306 H56 W78 47 
W78 H58 H4  H 0 1 N N N 52.406 3.202  -18.701 5.005  1.663  0.678  H58 W78 48 
W78 H59 H5  H 0 1 N N N 49.101 4.092  -20.176 3.268  -1.470 1.862  H59 W78 49 
W78 H45 H6  H 0 1 N N N 45.001 -0.391 -15.125 -3.651 3.780  -0.173 H45 W78 50 
W78 H52 H7  H 0 1 N N N 42.267 3.573  -18.118 -5.016 -1.665 1.687  H52 W78 51 
W78 H53 H8  H 0 1 N N N 46.587 0.294  -13.627 -2.641 2.247  -2.547 H53 W78 52 
W78 H54 H9  H 0 1 N N N 47.580 -0.218 -15.034 -2.908 3.997  -2.353 H54 W78 53 
W78 H46 H10 H 0 1 N N N 46.806 -0.263 -17.191 -1.268 2.267  0.084  H46 W78 54 
W78 H57 H11 H 0 1 N N N 50.840 3.620  -16.525 3.444  0.525  -1.347 H57 W78 55 
W78 H47 H12 H 0 1 N N N 46.685 2.105  -17.437 -2.098 0.104  -0.054 H47 W78 56 
W78 H60 H13 H 0 1 N N N 53.155 7.416  -16.499 8.307  -0.466 -2.135 H60 W78 57 
W78 H64 H14 H 0 1 N N N 47.988 0.319  -19.090 1.667  -0.854 1.875  H64 W78 58 
W78 H63 H15 H 0 1 N N N 48.849 0.840  -20.578 1.256  0.203  3.247  H63 W78 59 
W78 H50 H16 H 0 1 N N N 46.648 3.943  -15.550 -3.915 0.333  -2.838 H50 W78 60 
W78 H51 H17 H 0 1 N N N 42.074 7.613  -18.213 -5.731 -5.288 -0.121 H51 W78 61 
W78 H61 H18 H 0 1 N N N 50.260 9.891  -18.456 6.408  -4.772 0.254  H61 W78 62 
W78 H62 H19 H 0 1 N N N 49.950 9.123  -19.863 7.754  -4.776 -0.750 H62 W78 63 
W78 H49 H20 H 0 1 N N N 44.828 -1.513 -17.155 -2.185 3.800  1.698  H49 W78 64 
W78 H1  H21 H 0 1 N N N 45.470 2.173  -22.477 -0.033 0.962  4.915  H1  W78 65 
W78 H2  H22 H 0 1 N N N 50.598 1.237  -12.918 -0.092 2.026  -4.439 H2  W78 66 
# 
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 
W78 S42 P39 SING N N 1  
W78 P39 O40 DOUB N N 2  
W78 P39 O38 SING N N 3  
W78 P39 O6  SING N N 4  
W78 N29 C28 DOUB Y N 5  
W78 N29 C31 SING Y N 6  
W78 C28 N27 SING Y N 7  
W78 O38 C37 SING N N 8  
W78 C37 C21 SING N N 9  
W78 O25 C21 SING N N 10 
W78 O25 C24 SING N N 11 
W78 O6  C3  SING N N 12 
W78 N27 C24 SING N N 13 
W78 N27 C30 SING Y N 14 
W78 N36 C32 SING N N 15 
W78 C31 C32 DOUB Y N 16 
W78 C31 C30 SING Y N 17 
W78 C21 C22 SING N N 18 
W78 C24 C23 SING N N 19 
W78 C32 N33 SING Y N 20 
W78 C30 N35 DOUB Y N 21 
W78 N15 N14 SING N N 22 
W78 N15 C16 DOUB N N 23 
W78 N14 C13 SING N N 24 
W78 C16 C11 SING N N 25 
W78 N33 C34 DOUB Y N 26 
W78 C3  C2  SING N N 27 
W78 C3  C4  SING N N 28 
W78 O7  C2  SING N N 29 
W78 N35 C34 SING Y N 30 
W78 C22 C23 SING N N 31 
W78 C22 O26 SING N N 32 
W78 C13 O17 DOUB N N 33 
W78 C13 C12 SING N N 34 
W78 C23 F44 SING N N 35 
W78 C11 C12 DOUB Y N 36 
W78 C11 N8  SING Y N 37 
W78 C2  C1  SING N N 38 
W78 C12 N10 SING Y N 39 
W78 C4  N8  SING N N 40 
W78 C4  O5  SING N N 41 
W78 N8  C9  SING Y N 42 
W78 O26 P20 SING N N 43 
W78 N10 C9  DOUB Y N 44 
W78 C1  O5  SING N N 45 
W78 C1  C18 SING N N 46 
W78 P20 O41 DOUB N N 47 
W78 P20 O19 SING N N 48 
W78 P20 S43 SING N N 49 
W78 O19 C18 SING N N 50 
W78 C4  H48 SING N N 51 
W78 C21 H55 SING N N 52 
W78 C22 H56 SING N N 53 
W78 C24 H58 SING N N 54 
W78 C28 H59 SING N N 55 
W78 C1  H45 SING N N 56 
W78 C16 H52 SING N N 57 
W78 C18 H53 SING N N 58 
W78 C18 H54 SING N N 59 
W78 C2  H46 SING N N 60 
W78 C23 H57 SING N N 61 
W78 C3  H47 SING N N 62 
W78 C34 H60 SING N N 63 
W78 C37 H64 SING N N 64 
W78 C37 H63 SING N N 65 
W78 C9  H50 SING N N 66 
W78 N14 H51 SING N N 67 
W78 N36 H61 SING N N 68 
W78 N36 H62 SING N N 69 
W78 O7  H49 SING N N 70 
W78 S42 H1  SING N N 71 
W78 S43 H2  SING N N 72 
# 
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 
W78 InChI            InChI                1.06  "InChI=1S/C20H22FN9O10P2S2/c21-10-14-9(38-19(10)30-6-26-12-16(22)23-4-24-17(12)30)3-36-42(34,44)40-15-13(31)8(2-35-41(33,43)39-14)37-20(15)29-5-25-11-7(29)1-27-28-18(11)32/h1,4-6,8-10,13-15,19-20,31H,2-3H2,(H,28,32)(H,33,43)(H,34,44)(H2,22,23,24)/t8-,9-,10-,13-,14-,15-,19-,20-,41-,42-/m1/s1" 
W78 InChIKey         InChI                1.06  DAWAAQFAHQWLHI-UWLLIWRMSA-N                                                                                                                                                                                                                                                                          
W78 SMILES_CANONICAL CACTVS               3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](S)(=O)O[C@@H]5[C@H](O)[C@@H](CO[P@](S)(=O)O[C@H]4[C@H]3F)O[C@H]5n6cnc7C(=O)NN=Cc67"                                                                                                                                                                           
W78 SMILES           CACTVS               3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](S)(=O)O[CH]5[CH](O)[CH](CO[P](S)(=O)O[CH]4[CH]3F)O[CH]5n6cnc7C(=O)NN=Cc67"                                                                                                                                                                                         
W78 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@](=O)(O[C@@H]5[C@@H]([C@@H](CO[P@](=O)(O4)S)O[C@H]5n6cnc7c6C=NNC7=O)O)S)F)N"                                                                                                                                                                     
W78 SMILES           "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5C(C(COP(=O)(O4)S)OC5n6cnc7c6C=NNC7=O)O)S)F)N"                                                                                                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           W78 
_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        "3-[(1~{R},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9-fluoranyl-18-oxidanyl-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-6~{H}-imidazo[4,5-d]pyridazin-7-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
W78 "Create component" 2023-05-09 PDBE 
W78 "Initial release"  2023-07-26 RCSB 
# 
