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- ChemComp-FNO: 2-[(1R)-4-methyl-1-oxidanyl-pent-3-enyl]-5,8-bis(oxidanyl)naphtha... -

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Basic information

EntryDatabase: PDB chemical components / ID: FNO
NameName: 2-[(1R)-4-methyl-1-oxidanyl-pent-3-enyl]-5,8-bis(oxidanyl)naphthalene-1,4-dione
Synonyms: shikonin

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Chemical information

Composition
Formula: C16H16O5 / Number of atoms: 37 / Formula weight: 288.295 / Formal charge: 0
Others

7ca8

Type: non-polymer / PDB classification: HETAIN / Three letter code: FNO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CA8
History
Create componentJun 11, 2020
Modify coordinatesSep 17, 2020
Modify descriptorSep 17, 2020
Modify nameSep 17, 2020
Modify synonymsSep 17, 2020
Modify synonymsMar 1, 2021
Initial releaseApr 7, 2021
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

CACTVS 3.385CC(C)=CC[CH](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
OpenEye OEToolkits 2.0.7CC(=CCC(C1=CC(=O)c2c(ccc(c2C1=O)O)O)O)C

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SMILES CANONICAL

CACTVS 3.385CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
OpenEye OEToolkits 2.0.7CC(=CC[C@H](C1=CC(=O)c2c(ccc(c2C1=O)O)O)O)C

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InChI

InChI 1.03InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m1/s1

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InChIKey

InChI 1.03NEZONWMXZKDMKF-SNVBAGLBSA-N

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PDB entries

Showing all 5 items

PDB-7ca8:
The crystal structure of COVID-19 main protease in complex with an inhibitor Shikonin

PDB-7eo7:
Crystal structure of HCoV-NL63 3C-like protease in complex with an inhibitor Shikonin

PDB-7eo8:
Crystal structure of SARS coronavirus main protease in complex with an inhibitor Shikonin

PDB-7x8i:
Crystal structure of AtHPPD-Shikonin complex

PDB-8wur:
Crystal structure of SARS-Cov-2 main protease D48N mutant in complex with shikonin

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