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- ChemComp-FJA: Fusicoccin J aglycone -

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Basic information

EntryDatabase: PDB chemical components / ID: FJA
NameName: Fusicoccin J aglycone
Synonyms: (1S,4R,5R,6R,6aS,9S,9aE,10aR)-9-(methoxymethyl)-6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclop

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Chemical information

Composition
Formula: C21H34O4 / Number of atoms: 59 / Formula weight: 350.492 / Formal charge: 0
Others

3smm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FJA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SMM
History
Create componentJul 6, 2011
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(C)CC3C2=CC1(C(=C(C(C)C)CC1O)C(O)C(O)C(C2CC3)C)C
CACTVS 3.370COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O)C3=C(C[CH](O)[C]3(C)C=C12)C(C)C
OpenEye OEToolkits 1.7.2CC1C2CCC(C2=CC3(C(CC(=C3C(C1O)O)C(C)C)O)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)C3=C(C[C@H](O)[C@]3(C)\C=C1\2)C(C)C
OpenEye OEToolkits 1.7.2CC1C\2CCC(/C2=C/C3(C(CC(=C3C(C1O)O)C(C)C)O)C)COC

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InChI

InChI 1.03InChI=1S/C21H34O4/c1-11(2)15-8-17(22)21(4)9-16-13(10-25-5)6-7-14(16)12(3)19(23)20(24)18(15)21/h9,11-14,17,19-20,22-24H,6-8,10H2,1-5H3/b16-9-/t12-,13-,14+,17+,19-,20-,21+/m1/s1

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InChIKey

InChI 1.03YZZBBYUVOSVRJT-KFPAJSSTSA-N

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PDB entries

Showing all 2 items

PDB-3smm:
Crystal structure of human 14-3-3 sigma C38N/N166H in complex with task-3 peptide and stabilizer Fusicoccin J aglycone

PDB-3smo:
Crystal structure of human 14-3-3 sigma C38V/N166H in complex with TASK-3 peptide and stabilizer Fusicoccin J aglycone

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