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| Ligand ID | PT5 |
| InChI | InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17,19,22,24,28,30,39,42-47,50-52H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11?,19-17?,24-22-,30-28?/t39-,42-,43+,44+,45-,46-,47-/m1/s1 |
| InChIKey | CNWINRVXAYPOMW-HJBQCNPJSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC | | OpenEye OEToolkits 2.0.7 | CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC | | CACTVS 3.385 | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C/C=C/CC=CCCCCC | | OpenEye OEToolkits 2.0.7 | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCC=CC/C=C\CC=CCC=CCCCCC |
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| Formula | C47 H85 O19 P3 |
| Name | [(2R)-1-octadecanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phospho ryl]oxy-propan-2-yl] (8Z)-icosa-5,8,11,14-tetraenoate;
Phosphatidylinositol 4,5-bisphosphate;
PtdIns(4,5)P2 |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 3gpe Chain A Residue 600
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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