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- ChemComp-YOY: [[(2S,3aS,5S,6R,6aS)-2-dodecyl-6-oxidanyl-3a,5,6,6a-tetrahydrofur... -

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Basic information

EntryDatabase: PDB chemical components / ID: YOY
NameName: [[(2S,3aS,5S,6R,6aS)-2-dodecyl-6-oxidanyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

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Chemical information

Composition
Formula: C28H47N5O14P2 / Number of atoms: 96 / Formula weight: 739.645 / Formal charge: 0
Others

6l71

Type: non-polymer / PDB classification: HETAIN / Three letter code: YOY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6L71
History
Create componentNov 8, 2019
Initial releaseMar 31, 2021
External linksUniChem / ChemSpider / PubChem / 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 3.385CCCCCCCCCCCC[CH]1O[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O1
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCC1OC2C(C(OC2O1)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCC[C@@H]1O[C@@H]2O[C@@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@@H]2O1
OpenEye OEToolkits 2.0.7CCCCCCCCCCCC[C@H]1O[C@H]2[C@@H]([C@@H](O[C@H]2O1)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O

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InChI

InChI 1.03InChI=1S/C28H47N5O14P2/c1-2-3-4-5-6-7-8-9-10-11-12-19-45-24-22(35)18(44-28(24)46-19)14-42-49(39,40)47-48(37,38)41-13-17-21(34)23(36)27(43-17)33-16-32-20-25(29)30-15-31-26(20)33/h15-19,21-24,27-28,34-36H,2-14H2,1H3,(H,37,38)(H,39,40)(H2,29,30,31)/t17-,18+,19+,21-,22-,23-,24+,27-,28+/m1/s1

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InChIKey

InChI 1.03KJBRVZZXXRAVKC-XBVYZWAMSA-N

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PDB entries

Showing all 1 items

PDB-6l71:
Sirtuin 2 demyristoylation native intermediate I & II mixture

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