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| Ligand ID | A1AIS |
| InChI | InChI=1S/C41H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)51-31-33(32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48)53-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36-41,44-48H,3-32H2,1-2H3,(H,49,50)/t33-,36-,37-,38-,39+,40-,41-/m1/s1 |
| InChIKey | IBUKXRINTKQBRQ-ZKEAXKCJSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCCCCCCCCC | | ACDLabs 12.01 | OP(=O)(OC1C(O)C(O)C(O)C(O)C1O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC | | OpenEye OEToolkits 2.0.7 | CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC | | OpenEye OEToolkits 2.0.7 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC | | CACTVS 3.385 | CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC |
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| Formula | C41 H79 O13 P |
| Name | (2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dihexadecanoate |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 9b4e Chain A Residue 504
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[View ligand structure]
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