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| Ligand ID | A1L0G |
| InChI | InChI=1S/C20H22N8O7S/c21-6-10-2-1-3-11(4-10)12(22)5-14(29)27-36(32,33)34-7-13-16(30)17(31)20(35-13)28-9-26-15-18(23)24-8-25-19(15)28/h1-4,8-9,12-13,16-17,20,30-31H,5,7,22H2,(H,27,29)(H2,23,24,25)/t12-,13+,16+,17+,20+/m0/s1 |
| InChIKey | ZPOUQXSYNILZLP-JDLZUTDUSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | c1cc(cc(c1)[C@H](CC(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N)C#N | | CACTVS 3.385 | N[CH](CC(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)c4cccc(c4)C#N | | CACTVS 3.385 | N[C@@H](CC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)c4cccc(c4)C#N | | OpenEye OEToolkits 2.0.7 | c1cc(cc(c1)C(CC(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N)C#N |
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| Formula | C20 H22 N8 O7 S |
| Name | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(3~{S})-3-azanyl-3-(3-cyanophenyl)propanoyl]sulfamate |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8yyq Chain A Residue 701
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