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- ChemComp-6Y0: 4-butyl-7,8-bis(oxidanyl)chromen-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 6Y0
NameName: 4-butyl-7,8-bis(oxidanyl)chromen-2-one

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Chemical information

Composition
Formula: C13H14O4 / Number of atoms: 31 / Formula weight: 234.248 / Formal charge: 0
Others

5gn6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6Y0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5GN6
History
Create componentJul 22, 2016
Initial releaseJul 26, 2017
External linksUniChem / ChemSpider / 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 3.385CCCCC1=CC(=O)Oc2c(O)c(O)ccc12
OpenEye OEToolkits 2.0.5CCCCC1=CC(=O)Oc2c1ccc(c2O)O

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SMILES CANONICAL

CACTVS 3.385CCCCC1=CC(=O)Oc2c(O)c(O)ccc12
OpenEye OEToolkits 2.0.5CCCCC1=CC(=O)Oc2c1ccc(c2O)O

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InChI

InChI 1.03InChI=1S/C13H14O4/c1-2-3-4-8-7-11(15)17-13-9(8)5-6-10(14)12(13)16/h5-7,14,16H,2-4H2,1H3

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InChIKey

InChI 1.03GDGBIWNBPUQGGZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.54-butyl-7,8-bis(oxidanyl)chromen-2-one

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PDB entries

Showing all 3 items

PDB-5gn6:
Crystal structure of glycerol kinase from Trypanosoma brucei gambiense complexed with cumarin derivative-17b

PDB-5gn9:
Crystal structure of alternative oxidase from Trypanosoma brucei brucei complexed with cumarin derivative-17b

PDB-9lzi:
Crystal structure of glycerol kinase from Entamoeba histolytica complexed with GK-butyl.

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