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- ChemComp-FW1: Fusicoccin A aglycone -

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Basic information

EntryDatabase: PDB chemical components / ID: FW1
NameName: Fusicoccin A aglycone
Synonyms: (2S)-2-[(1S,4R,5R,6R,6aS,9S,9aE,10aR)-1,4,5-trihydroxy-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydr

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Chemical information

Composition
Formula: C23H36O6 / Number of atoms: 65 / Formula weight: 408.528 / Formal charge: 0
Others

3sml

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FW1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SML
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(OCC(C2=C1C(O)C(O)C(C3C(=CC1(C)C(O)C2)C(CC3)COC)C)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)[CH](C)COC(C)=O
OpenEye OEToolkits 1.7.2CC1C2CCC(C2=CC3(C(CC(=C3C(C1O)O)C(C)COC(=O)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@H](C)COC(C)=O
OpenEye OEToolkits 1.7.2C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3([C@H](CC(=C3[C@H]([C@@H]1O)O)[C@H](C)COC(=O)C)O)C)COC

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InChI

InChI 1.03InChI=1S/C23H36O6/c1-12(10-29-14(3)24)17-8-19(25)23(4)9-18-15(11-28-5)6-7-16(18)13(2)21(26)22(27)20(17)23/h9,12-13,15-16,19,21-22,25-27H,6-8,10-11H2,1-5H3/b18-9-/t12-,13-,15-,16+,19+,21-,22-,23+/m1/s1

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InChIKey

InChI 1.03JWXDGEQLSBXQMO-FXMNBVRKSA-N

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PDB entries

Showing all 1 items

PDB-3sml:
Crystal structure of human 14-3-3 sigma C38N/N166H in complex with TASK-3 peptide and stabilizer Fusicoccin A aglycone

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