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| Ligand ID | KZA |
| InChI | InChI=1S/C21H24F2N10O7P2S2/c22-11-9(32-6-30-13-17(24)26-4-28-19(13)32)1-8-2-36-41(34,43)40-16-10(3-37-42(35,44)39-15(8)11)38-21(12(16)23)33-7-31-14-18(25)27-5-29-20(14)33/h4-12,15-16,21H,1-3H2,(H,34,43)(H,35,44)(H2,24,26,28)(H2,25,27,29)/t8-,9-,10-,11+,12-,15-,16-,21-,41-,42-/m1/s1 |
| InChIKey | TYYDPOXHOPCCQR-SWACTAJXSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | c1nc(c2c(n1)n(cn2)C3CC4COP(=O)(OC5C(COP(=O)(OC4C3F)S)OC(C5F)n6cnc7c6ncnc7N)S)N | | OpenEye OEToolkits 2.0.7 | c1nc(c2c(n1)n(cn2)[C@@H]3C[C@@H]4CO[P@](=O)(O[C@@H]5[C@@H](CO[P@](=O)(O[C@H]4[C@H]3F)S)O[C@H]([C@@H]5F)n6cnc7c6ncnc7N)S)N | | CACTVS 3.385 | Nc1ncnc2n(cnc12)[CH]3C[CH]4CO[P](S)(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](S)(=O)O[CH]4[CH]3F)n6cnc7c(N)ncnc67 | | CACTVS 3.385 | Nc1ncnc2n(cnc12)[C@@H]3C[C@@H]4CO[P@](S)(=O)O[C@H]5[C@@H](F)[C@@H](O[C@@H]5CO[P@](S)(=O)O[C@H]4[C@H]3F)n6cnc7c(N)ncnc67 |
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| Formula | C21 H24 F2 N10 O7 P2 S2 |
| Name | 9-[(1~{R},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{S})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]purin-6-amine |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8a2x Chain A Residue 401
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