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| Ligand ID | TXT |
| InChI | InChI=1S/C31H55NO23/c1-7-13(32-9-2-8(3-33)14(37)17(40)15(9)38)16(39)22(45)29(49-7)53-26-11(5-35)51-31(23(46)19(26)42)55-27-12(6-36)52-30(24(47)20(27)43)54-25-10(4-34)50-28(48)21(44)18(25)41/h7-48H,2-6H2,1H3/t7-,8+,9+,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31-/m1/s1 |
| InChIKey | IVFOOIPIJGLQPY-UHRLXRDBSA-N |
| SMILES | | Software | SMILES |
|---|
| C[C@@H]1[C@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)N[C@H]5CC([C@@H]([C@H]([C@@H]5O)O)O)CO | | CACTVS 3.352 | C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O[CH]3CO)O[CH]4[CH](O)[CH](O)[CH](O)O[CH]4CO)[CH](O)[CH](O)[CH]1N[CH]5C[CH](CO)[CH](O)[CH](O)[CH]5O | | C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)[C@H](O)[C@H](O)[C@@H]1N[C@H]5C[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O | | ACDLabs 11.02 | O(C1C(OC(O)C(O)C1O)CO)C5OC(C(OC4OC(CO)C(OC3OC(C)C(NC2CC(CO)C(O)C(O)C2O)C(O)C3O)C(O)C4O)C(O)C5O)CO | | OpenEye OEToolkits 1.7.0 | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O)O)NC5CC(C(C(C5O)O)O)CO |
|
| Formula | C31 H55 N O23 |
| Name | 4,6-dideoxy-4-{[(1S,2R,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}-alpha-D-allopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000263620576
|
| PDB chain | 3k02 Chain A Residue 405
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