Structure of PDB 2rj9 Chain A Binding Site BS02 |
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| Ligand ID | AD7 |
| InChI | InChI=1S/C20H39NO8/c1-3-4-5-6-7-8-9-26-20-19(16(21)18(25)14(11-22)28-20)29-15-10-13(23)17(24)12(2)27-15/h12-20,22-25H,3-11,21H2,1-2H3/t12-,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1 |
| InChIKey | GHTLMVRROQXELT-HTYYFBMYSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](N)[C@H]1O[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2 | | OpenEye OEToolkits 1.5.0 | CCCCCCCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)N)O[C@H]2C[C@@H]([C@@H]([C@@H](O2)C)O)O | | ACDLabs 10.04 | O(CCCCCCCC)C2OC(C(O)C(N)C2OC1OC(C)C(O)C(O)C1)CO | | OpenEye OEToolkits 1.5.0 | CCCCCCCCOC1C(C(C(C(O1)CO)O)N)OC2CC(C(C(O2)C)O)O | | CACTVS 3.341 | CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](N)[CH]1O[CH]2C[CH](O)[CH](O)[CH](C)O2 |
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| Formula | C20 H39 N O8 |
| Name | octyl 3-amino-3-deoxy-2-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-beta-D-galactopyranoside;
2-deoxy-Fuc-3-amino-Gal-H-antigen disaccharide;
amino-deoxy-acceptor |
| ChEMBL | |
| DrugBank | DB07341 |
| ZINC | ZINC000053683001
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| PDB chain | 2rj9 Chain A Residue 356
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