|
| Ligand ID | WUO |
| InChI | InChI=1S/C72H135O24P/c1-5-8-11-14-17-19-21-23-25-27-29-35-41-46-57(75)89-51-55-60(78)62(80)67(85)72(93-55)95-69-65(83)63(81)64(82)68(94-71-66(84)61(79)59(77)54(48-73)92-71)70(69)96-97(86,87)90-50-53(91-58(76)47-42-37-30-28-26-24-22-20-18-15-12-9-6-2)49-88-56(74)45-40-36-32-31-34-39-44-52(4)43-38-33-16-13-10-7-3/h52-55,59-73,77-85H,5-51H2,1-4H3,(H,86,87)/t52-,53-,54-,55-,59-,60-,61+,62+,63+,64+,65-,66+,67+,68-,69-,70+,71-,72-/m1/s1 |
| InChIKey | NUQCUWACYIKWMU-RXWIBPKHSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H]([C@@H]2OP(=O)(O)OC[C@@H](COC(=O)CCCCCCCC[C@H](C)CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O | | OpenEye OEToolkits 2.0.7 | CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(C2OP(=O)(O)OCC(COC(=O)CCCCCCCCC(C)CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O)O | | CACTVS 3.385 | CCCCCCCCCCCCCCCC(=O)OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH]2O[P](O)(=O)OC[CH](COC(=O)CCCCCCCC[CH](C)CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[CH](O)[CH](O)[CH]1O | | CACTVS 3.385 | CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O[P](O)(=O)OC[C@@H](COC(=O)CCCCCCCC[C@H](C)CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@@H](O)[C@@H]1O |
|
| Formula | C72 H135 O24 P |
| Name | acyl-phosphatidyl-myo-inositol dimannoside (AcPIM2);
[(2R)-2-[(10E,13E)-hexadeca-10,13-dienoyl]oxy-3-[[(1S,2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-6-(hexadecanoyloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4,5-tris(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-propyl] (10R)-10-methyloctadecanoate;
phosphatidylinositol mannoside |
| ChEMBL | |
| DrugBank | |
| ZINC |
|
| PDB chain | 8ovc Chain I Residue 303
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
