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- ChemComp-0DV: (4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(hydroxymethyl)-6,10a-dime... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0DV
NameName: (4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(hydroxymethyl)-6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydrod
Synonyms: Fusicoccin H

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Chemical information

Composition
Formula: C26H42O8 / Number of atoms: 76 / Formula weight: 482.607 / Formal charge: 0
Others

3ux0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0DV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UX0
History
Create componentDec 17, 2011
Initial releaseDec 28, 2012
Modify synonymsJun 5, 2020
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

ACDLabs 12.01O(C3C1=C(C(C)C)CCC1(C=C2C(CO)CCC2C(C3O)C)C)C4OC(C(O)C(O)C4O)CO
CACTVS 3.370CC(C)C1=C2[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH](O)[CH](C)[CH]4CC[CH](CO)C4=C[C]2(C)CC1
OpenEye OEToolkits 1.7.6CC1C2CCC(C2=CC3(CCC(=C3C(C1O)OC4C(C(C(C(O4)CO)O)O)O)C(C)C)C)CO

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SMILES CANONICAL

CACTVS 3.370CC(C)C1=C2[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](C)[C@@H]4CC[C@H](CO)/C4=C/[C@@]2(C)CC1
OpenEye OEToolkits 1.7.6C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3(CCC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@@H]([C@H]([C@H](O4)CO)O)O)O)C(C)C)C)CO

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InChI

InChI 1.03InChI=1S/C26H42O8/c1-12(2)15-7-8-26(4)9-17-14(10-27)5-6-16(17)13(3)20(29)24(19(15)26)34-25-23(32)22(31)21(30)18(11-28)33-25/h9,12-14,16,18,20-25,27-32H,5-8,10-11H2,1-4H3/b17-9-/t13-,14-,16+,18-,20-,21+,22-,23-,24-,25-,26-/m1/s1

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InChIKey

InChI 1.03FQPATHNUIPAADA-HLKPNAMSSA-N

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PDB entries

Showing all 1 items

PDB-3ux0:
Crystal structure of human 14-3-3 sigma in complex with TASK-3 peptide and stabilizer Fusicoccin H

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