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| Ligand ID | 7K2 |
| InChI | InChI=1S/C12H23NO7S/c14-3-7-9(17)10(18)11(19)12(20-7)21-4-5-1-13-2-6(15)8(5)16/h5-19H,1-4H2/t5-,6-,7-,8-,9-,10+,11+,12-/m1/s1 |
| InChIKey | KDPQETHZRPVZAI-TYMLGRTHSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.6 | C1C(C(C(CN1)O)O)CSC2C(C(C(C(O2)CO)O)O)O | | CACTVS 3.385 | OC[C@H]1O[C@H](SC[C@H]2CNC[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | | OpenEye OEToolkits 2.0.6 | C1[C@@H]([C@H]([C@@H](CN1)O)O)CS[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O | | CACTVS 3.385 | OC[CH]1O[CH](SC[CH]2CNC[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O |
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| Formula | C12 H23 N O7 S |
| Name | [(3S,4R,5R)-4,5-dihydroxypiperidin-3-yl]methyl 1-thio-alpha-D-mannopyranoside;
(2~{R},3~{S},4~{S},5~{S},6~{R})-2-[[(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)piperidin-3-yl]methylsulfanyl]-6-(hydroxymethy l)oxane-3,4,5-triol;
isofagomine-thiol-alpha-D-mannopyranoside;
[(3S,4R,5R)-4,5-dihydroxypiperidin-3-yl]methyl 1-thio-alpha-D-mannoside;
[(3S,4R,5R)-4,5-dihydroxypiperidin-3-yl]methyl 1-thio-D-mannoside;
[(3S,4R,5R)-4,5-dihydroxypiperidin-3-yl]methyl 1-thio-mannoside |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 5n0f Chain B Residue 401
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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