Structure of PDB 6b2q Chain A Binding Site BS02 |
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| Ligand ID | 0BD |
| InChI | InChI=1S/C21H40O11/c1-9(2)5-11(6-10(3)4)29-20-18(28)16(26)19(13(8-23)31-20)32-21-17(27)15(25)14(24)12(7-22)30-21/h9-28H,5-8H2,1-4H3/t12-,13+,14+,15-,16+,17-,18+,19+,20+,21+/m0/s1 |
| InChIKey | RCXNRCWFTSDLDY-RDEKNSNJSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.352 | CC(C)CC(CC(C)C)O[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O | | CACTVS 3.352 | CC(C)CC(CC(C)C)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O | | OpenEye OEToolkits 1.6.1 | CC(C)CC(CC(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@H]([C@H]([C@@H]([C@@H](O2)CO)O)O)O)O)O | | OpenEye OEToolkits 1.6.1 | CC(C)CC(CC(C)C)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O |
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| Formula | C21 H40 O11 |
| Name | 3-methyl-1-(2-methylpropyl)butyl 4-O-beta-L-gulopyranosyl-beta-D-glucopyranoside;
2,6-dimethyl-4-heptyl 4-O-methyl-beta-D-glucopyranoside |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000058632489
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| PDB chain | 6b2q Chain A Residue 302
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