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- ChemComp-81Q: [(2R)-1-[[(1S,2R,3R,4S,5S,6R)-2-hexadecanoyloxy-3,4,5,6-tetrakis(... -

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Basic information

EntryDatabase: PDB chemical components / ID: 81Q
NameName: [(2R)-1-[[(1S,2R,3R,4S,5S,6R)-2-hexadecanoyloxy-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-3-octadecoxy-propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

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Chemical information

Composition
Formula: C63H115O13P / Number of atoms: 192 / Formula weight: 1111.553 / Formal charge: 0
Others

8imy

Type: non-polymer / PDB classification: HETAIN / Three letter code: 81Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8IMY
History
Create componentMar 15, 2023
Initial releaseAug 16, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCCCCCCCCCCCCCCCCCOC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(C(C(C(C1OC(=O)CCCCCCCCCCCCCCC)O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCCCCCOC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC\C=C/C/C=C\C\C=C/C/C=C\CCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1OC(=O)CCCCCCCCCCCCCCC)O)O)O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

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InChI

InChI 1.06InChI=1S/C63H115O13P/c1-4-7-10-13-16-19-22-25-27-29-30-33-36-38-41-44-47-50-56(64)74-55(53-72-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)54-73-77(70,71)76-63-61(69)59(67)58(66)60(68)62(63)75-57(65)51-48-45-42-39-35-32-24-21-18-15-12-9-6-3/h16,19,25,27,30,33,38,41,55,58-63,66-69H,4-15,17-18,20-24,26,28-29,31-32,34-37,39-40,42-54H2,1-3H3,(H,70,71)/b19-16-,27-25-,33-30-,41-38-/t55-,58+,59+,60-,61-,62-,63+/m1/s1

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InChIKey

InChI 1.06QJQDEKXIUVONEM-PYGYMJQMSA-N

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PDB entries

Showing all 2 items

PDB-8imx:
Cryo-EM structure of GPI-T with a chimeric GPI-anchored protein

PDB-8imy:
Cryo-EM structure of GPI-T (inactive mutant) with GPI and proULBP2, a proprotein substrate

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