Structure of PDB 2rj7 Chain A Binding Site BS03 |
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| Ligand ID | DA8 |
| InChI | InChI=1S/C20H38O9/c1-3-4-5-6-7-8-9-26-19-14(10-13(22)15(11-21)29-19)28-20-18(25)17(24)16(23)12(2)27-20/h12-25H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17+,18-,19+,20-/m0/s1 |
| InChIKey | FBVFDKBCZLMLQT-PPCMOIRNSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)C[C@H]1O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O | | OpenEye OEToolkits 1.5.0 | CCCCCCCCOC1C(CC(C(O1)CO)O)OC2C(C(C(C(O2)C)O)O)O | | OpenEye OEToolkits 1.5.0 | CCCCCCCCO[C@H]1[C@@H](C[C@H]([C@H](O1)CO)O)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O | | ACDLabs 10.04 | O(CCCCCCCC)C2OC(C(O)CC2OC1OC(C)C(O)C(O)C1O)CO | | CACTVS 3.341 | CCCCCCCCO[CH]1O[CH](CO)[CH](O)C[CH]1O[CH]2O[CH](C)[CH](O)[CH](O)[CH]2O |
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| Formula | C20 H38 O9 |
| Name | octyl 3-deoxy-2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-xylo-hexopyranoside;
Alpha-L-Fucp-(1,2)-Beta-D-3-deoxy-Galp-O(CH2)7CH3 |
| ChEMBL | |
| DrugBank | DB07633 |
| ZINC | ZINC000053683113
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| PDB chain | 2rj7 Chain A Residue 452
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