Structure of PDB 2rj1 Chain A Binding Site BS02 |
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| Ligand ID | BHE |
| InChI | InChI=1S/C20H38O10/c1-3-4-5-6-7-8-9-27-20-18(16(25)14(23)12(10-21)29-20)30-19-17(26)15(24)13(22)11(2)28-19/h11-26H,3-10H2,1-2H3/t11-,12+,13+,14-,15+,16-,17-,18+,19-,20+/m0/s1 |
| InChIKey | GTTDTLMUWQMDNA-ARNYJBIMSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O[CH]2O[CH](C)[CH](O)[CH](O)[CH]2O | | ACDLabs 10.04 | O(CCCCCCCC)C2OC(C(O)C(O)C2OC1OC(C)C(O)C(O)C1O)CO | | OpenEye OEToolkits 1.5.0 | CCCCCCCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O | | OpenEye OEToolkits 1.5.0 | CCCCCCCCOC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)C)O)O)O | | CACTVS 3.341 | CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O |
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| Formula | C20 H38 O10 |
| Name | octyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranoside;
H-antigen acceptor;
alpha-L-Fucp-(1,2)-Beta-D-Galp-O(CH2)7CH3 |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000058661122
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| PDB chain | 2rj1 Chain A Residue 452
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