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- ChemComp-0V4: (4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(methoxymethyl)-6,10a-dime... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0V4
NameName: (4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(methoxymethyl)-6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl alpha-D-glucopyranoside
Synonyms: 16-O-Me-Fusicoccin H

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Chemical information

Composition
Formula: C27H44O8 / Number of atoms: 79 / Formula weight: 496.633 / Formal charge: 0
Others

4fr3

Type: D-saccharide / PDB classification: ATOMS / Three letter code: 0V4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FR3
History
Create componentJun 28, 2012
Other modificationSep 24, 2012
Initial releaseMay 8, 2013
Modify synonymsMar 1, 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

ACDLabs 12.01O(C3C1=C(C(C)C)CCC1(C=C2C(COC)CCC2C(C3O)C)C)C4OC(C(O)C(O)C4O)CO
CACTVS 3.370COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)C4=C(CC[C]4(C)C=C12)C(C)C
OpenEye OEToolkits 1.7.6CC1C2CCC(C2=CC3(CCC(=C3C(C1O)OC4C(C(C(C(O4)CO)O)O)O)C(C)C)C)COC

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SMILES CANONICAL

CACTVS 3.370COC[C@H]1CC[C@H]\2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C4=C(CC[C@]4(C)\C=C1\2)C(C)C
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)COC

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InChI

InChI 1.03InChI=1S/C27H44O8/c1-13(2)16-8-9-27(4)10-18-15(12-33-5)6-7-17(18)14(3)21(29)25(20(16)27)35-26-24(32)23(31)22(30)19(11-28)34-26/h10,13-15,17,19,21-26,28-32H,6-9,11-12H2,1-5H3/b18-10-/t14-,15-,17+,19-,21-,22-,23+,24-,25-,26-,27-/m1/s1

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InChIKey

InChI 1.03ZKINNMSFCCOPQI-MKYFCGQTSA-N

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PDB entries

Showing all 2 items

PDB-4fr3:
Crystal structure of human 14-3-3 sigma in complex with TASK-3 peptide and stabilizer 16-O-Me-FC-H

PDB-6nv2:
14-3-3 sigma with RelA/p65 binding site pS45 in complex with DP005

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