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- ChemComp-AIY: (9bR)-2,6-diethanoyl-8,9b-dimethyl-3,7,9-tris(oxidanyl)dibenzofur... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: AIY
NameName: (9bR)-2,6-diethanoyl-8,9b-dimethyl-3,7,9-tris(oxidanyl)dibenzofuran-1-one
Synonyms: (+)-Usnic acid; (+)-Usniacin

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Chemical information

Composition
Formula: C18H16O7 / Number of atoms: 41 / Formula weight: 344.315 / Formal charge: 0
Others

7x8h

Type: non-polymer / PDB classification: HETAIN / Three letter code: AIY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7X8H
History
Create componentMar 17, 2022
Modify descriptorMay 23, 2022
Modify formulaMay 23, 2022
Modify synonymsMay 23, 2022
Initial releaseJun 1, 2022
External linksUniChem / ChemSpider / ChEBI / ChEMBL / Metabolights / NMRShiftDB / Nikkaji / PubChem / SureChEMBL / ZINC / 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 3.385CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C]2(C)C1=O
OpenEye OEToolkits 2.0.7Cc1c(c(c2c(c1O)C3(C(=CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O
OpenEye OEToolkits 2.0.7Cc1c(c(c2c(c1O)[C@@]3(C(=CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C)O

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InChI

InChI 1.03InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m0/s1

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InChIKey

InChI 1.03WEYVVCKOOFYHRW-SFHVURJKSA-N

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PDB entries

Showing all 2 items

PDB-7x8h:
Crystal structure of AtHPPD-(+)-Usnic acid complex

PDB-8jbw:
Crystal structure of ZtHPPD-(+)-Usnic acid complex

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