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| Ligand ID | 8HB |
| InChI | InChI=1S/C24H40N7O18P3S/c1-12(23(36)37)53-7-6-26-14(32)4-5-27-21(35)18(34)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(33)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,33-34H,4-9H2,1-3H3,(H,26,32)(H,27,35)(H,36,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t12-,13+,16+,17+,18-,22+/m0/s1 |
| InChIKey | ULCSPOREAVNZTJ-IBNUZSNCSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | C[CH](SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)C(O)=O | | OpenEye OEToolkits 2.0.6 | C[C@@H](C(=O)O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O | | CACTVS 3.385 | C[C@H](SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)C(O)=O | | OpenEye OEToolkits 2.0.6 | CC(C(=O)O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O |
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| Formula | C24 H40 N7 O18 P3 S |
| Name | (2~{S})-2-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]propanoic acid |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 5n1w Chain D Residue 802
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