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| Ligand ID | Y58 |
| InChI | InChI=1S/C20H27N3O9S2/c24-7-10-14(26)13(23-6-12(21-22-23)33-9-4-2-1-3-5-9)16(28)19(31-10)34-20-18(30)17(29)15(27)11(8-25)32-20/h1-6,10-11,13-20,24-30H,7-8H2/t10-,11-,13+,14+,15-,16-,17+,18-,19+,20+/m1/s1 |
| InChIKey | ROQDROPGJRNKKP-VTOAZQAJSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(Sc4ccccc4)nn3)[CH](O)[CH](O)[CH]1O | | OpenEye OEToolkits 2.0.7 | c1ccc(cc1)Sc2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O | | OpenEye OEToolkits 2.0.7 | c1ccc(cc1)Sc2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)O)O)CO)O | | CACTVS 3.385 | OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(Sc4ccccc4)nn3)[C@H](O)[C@@H](O)[C@@H]1O |
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| Formula | C20 H27 N3 O9 S2 |
| Name | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-(4-phenylsulfanyl-1,2,3-triazol-1-yl)oxan-2-yl]sulfanyl-oxane-3,4,5-triol |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8pbf Chain A Residue 301
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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