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| Ligand ID | 6O2 |
| InChI | InChI=1S/C18H18N6O6S/c1-2-10-4-3-5-11(6-10)23-16-13-17(21-8-20-16)24(9-22-13)18-15(26)14(25)12(30-18)7-29-31(19,27)28/h1,3-6,8-9,12,14-15,18,25-26H,7H2,(H2,19,27,28)(H,20,21,23)/t12-,14-,15-,18-/m1/s1 |
| InChIKey | LZNFQRSVDZCPTR-SCFUHWHPSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(Nc4cccc(c4)C#C)ncnc23 | | OpenEye OEToolkits 2.0.5 | C#Cc1cccc(c1)Nc2c3c(ncn2)n(cn3)C4C(C(C(O4)COS(=O)(=O)N)O)O | | OpenEye OEToolkits 2.0.5 | C#Cc1cccc(c1)Nc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)COS(=O)(=O)N)O)O | | CACTVS 3.385 | N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(Nc4cccc(c4)C#C)ncnc23 |
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| Formula | C18 H18 N6 O6 S |
| Name | [(2~{R},3~{S},4~{R},5~{R})-5-[6-[(3-ethynylphenyl)amino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl sulfamate;
ABPA3 |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 5l6h Chain D Residue 101
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