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| Ligand ID | 7ED |
| InChI | InChI=1S/C42H50O8/c1-3-37(29-11-19-33(43)20-12-29)39(31-15-23-35(45)24-16-31)41(47)49-27-9-7-5-6-8-10-28-50-42(48)40(32-17-25-36(46)26-18-32)38(4-2)30-13-21-34(44)22-14-30/h11-26,37-40,43-46H,3-10,27-28H2,1-2H3/t37-,38?,39+,40?/m1/s1 |
| InChIKey | XRQONWRQMXAXHV-ZKPVUCJJSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.6 | CCC(c1ccc(cc1)O)C(c2ccc(cc2)O)C(=O)OCCCCCCCCOC(=O)C(c3ccc(cc3)O)C(CC)c4ccc(cc4)O | | CACTVS 3.385 | CC[CH]([CH](C(=O)OCCCCCCCCOC(=O)C(C(CC)c1ccc(O)cc1)c2ccc(O)cc2)c3ccc(O)cc3)c4ccc(O)cc4 | | OpenEye OEToolkits 2.0.6 | CC[C@H](c1ccc(cc1)O)[C@H](c2ccc(cc2)O)C(=O)OCCCCCCCCOC(=O)C(c3ccc(cc3)O)C(CC)c4ccc(cc4)O | | CACTVS 3.385 | CC[C@@H]([C@@H](C(=O)OCCCCCCCCOC(=O)C(C(CC)c1ccc(O)cc1)c2ccc(O)cc2)c3ccc(O)cc3)c4ccc(O)cc4 | | ACDLabs 12.01 | CCC(C(c1ccc(O)cc1)C(OCCCCCCCCOC(=O)C(C(CC)c2ccc(cc2)O)c3ccc(cc3)O)=O)c4ccc(O)cc4 |
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| Formula | C42 H50 O8 |
| Name | 8-{[2,3-bis(4-hydroxyphenyl)pentanoyl]oxy}octyl (2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoate;
octane-1,8-diyl bis(2,3-bis(4-hydroxyphenyl)pentanoate) |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 5tlt Chain A Residue 601
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