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| Ligand ID | G3I |
| InChI | InChI=1S/C24H43NO18/c26-3-7-1-25-2-8(30)19(7)41-23-17(36)14(33)21(10(5-28)39-23)43-24-18(37)15(34)20(11(6-29)40-24)42-22-16(35)13(32)12(31)9(4-27)38-22/h7-37H,1-6H2/t7-,8-,9-,10-,11-,12-,13+,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+/m1/s1 |
| InChIKey | WWLNURYAWFMUKB-QPKZCLDCSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.341 | OC[CH]1CNC[CH](O)[CH]1O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O)[CH](O)[CH]2O | | CACTVS 3.341 | OC[C@H]1CNC[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O | | OpenEye OEToolkits 1.5.0 | C1C(C(C(CN1)O)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)CO | | OpenEye OEToolkits 1.5.0 | C1[C@@H]([C@H]([C@@H](CN1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)CO | | ACDLabs 10.04 | O(C2C(OC(OC1C(CO)CNCC1O)C(O)C2O)CO)C4OC(C(OC3OC(CO)C(O)C(O)C3O)C(O)C4O)CO |
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| Formula | C24 H43 N O18 |
| Name | (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranoside;
Cellotetraose-like isofagomine;
Cellotriosyl isofagomine |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000098208919
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| PDB chain | 3rx7 Chain A Residue 604
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[Download structure with residue number starting from 1]
[View ligand structure]
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