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| Ligand ID | R3F |
| InChI | InChI=1S/C43H57N5O10/c1-6-46(7-2)30-14-16-34-36(24-30)58-37-25-31(47(8-3)9-4)15-17-35(37)38(34)32-12-10-11-13-33(32)42(52)55-23-22-54-21-20-53-19-18-48-26-29(44-45-48)27-56-43-41(51)40(50)39(49)28(5)57-43/h10-17,24-26,28,38-41,43,49-51H,6-9,18-23,27H2,1-5H3/t28-,39+,40+,41-,43+/m0/s1 |
| InChIKey | UATRTQBFYDMLCB-WXZSZNCQSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | CCN(CC)c1ccc2c(c1)Oc3cc(ccc3C2c4ccccc4C(=O)OCCOCCOCCn5cc(nn5)CO[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)N(CC)CC | | CACTVS 3.385 | CCN(CC)c1ccc2C(c3ccc(cc3Oc2c1)N(CC)CC)c4ccccc4C(=O)OCCOCCOCCn5cc(CO[CH]6O[CH](C)[CH](O)[CH](O)[CH]6O)nn5 | | OpenEye OEToolkits 2.0.7 | CCN(CC)c1ccc2c(c1)Oc3cc(ccc3C2c4ccccc4C(=O)OCCOCCOCCn5cc(nn5)COC6C(C(C(C(O6)C)O)O)O)N(CC)CC | | CACTVS 3.385 | CCN(CC)c1ccc2C(c3ccc(cc3Oc2c1)N(CC)CC)c4ccccc4C(=O)OCCOCCOCCn5cc(CO[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)nn5 |
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| Formula | C43 H57 N5 O10 |
| Name | 2-[2-[2-[4-[[(2R,3S,4R,5S,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-1,2,3-triazol-1-yl]ethoxy]ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7e7n Chain A Residue 404
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[View ligand structure]
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