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| Ligand ID | A1H5E |
| InChI | InChI=1S/C14H28O8S/c1-2-3-4-5-6-7-8-21-14-13(17)12(16)11(15)10(22-14)9-23(18,19)20/h10-17H,2-9H2,1H3,(H,18,19,20)/t10-,11-,12+,13-,14+/m1/s1 |
| InChIKey | MGTVINCFAITWEK-RGDJUOJXSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CCCCCCCCOC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O | | OpenEye OEToolkits 2.0.7 | CCCCCCCCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O | | CACTVS 3.385 | CCCCCCCCO[C@H]1O[C@H](C[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O | | CACTVS 3.385 | CCCCCCCCO[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O |
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| Formula | C14 H28 O8 S |
| Name | [(2~{S},3~{S},4~{S},5~{R},6~{S})-6-octoxy-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8s5b Chain A Residue 401
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