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| Ligand ID | VPN |
| InChI | InChI=1S/C45H83Br4O13P/c1-3-5-7-9-13-19-25-34(46)36(48)27-21-15-11-17-23-29-38(50)59-31-33(32-60-63(57,58)62-45-43(55)41(53)40(52)42(54)44(45)56)61-39(51)30-24-18-12-16-22-28-37(49)35(47)26-20-14-10-8-6-4-2/h33-37,40-45,52-56H,3-32H2,1-2H3,(H,57,58)/t33-,34-,35?,36+,37?,40-,41-,42+,43+,44+,45-/m0/s1 |
| InChIKey | CXUUJLFCERQNTC-GLNOFRAPSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CCCCCCCC[C@@H]([C@@H](CCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCCC(C(CCCCCCCC)Br)Br)Br)Br | | CACTVS 3.385 | CCCCCCCC[CH](Br)[CH](Br)CCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCC(Br)C(Br)CCCCCCCC | | CACTVS 3.385 | CCCCCCCC[C@H](Br)[C@H](Br)CCCCCCCC(=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)CCCCCCCC(Br)C(Br)CCCCCCCC | | OpenEye OEToolkits 2.0.7 | CCCCCCCCC(C(CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC(C(CCCCCCCC)Br)Br)Br)Br | | ACDLabs 12.01 | OP(=O)(OC1C(O)C(O)C(O)C(O)C1O)OCC(COC(=O)CCCCCCCC(Br)C(Br)CCCCCCCC)OC(=O)CCCCCCCC(Br)C(Br)CCCCCCCC |
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| Formula | C45 H83 Br4 O13 P |
| Name | (2S)-2-[(9,10-dibromooctadecanoyl)oxy]-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propyl (9R,10S)-9,10-dibromooctadecanoate |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8u4d Chain B Residue 801
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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