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- ChemComp-EAC: ethyl 3-oxobutanoate -

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Basic information

EntryDatabase: PDB chemical components / ID: EAC
NameName: ethyl 3-oxobutanoate

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Chemical information

Composition
Formula: C6H10O3 / Number of atoms: 19 / Formula weight: 130.142 / Formal charge: 0
Others

4gbg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EAC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GBG
History
Create componentAug 10, 2012
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(C)CC(=O)OCC
CACTVS 3.370CCOC(=O)CC(C)=O
OpenEye OEToolkits 1.7.6CCOC(=O)CC(=O)C

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SMILES CANONICAL

CACTVS 3.370CCOC(=O)CC(C)=O
OpenEye OEToolkits 1.7.6CCOC(=O)CC(=O)C

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InChI

InChI 1.03InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3

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InChIKey

InChI 1.03XYIBRDXRRQCHLP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl 3-oxobutanoate
OpenEye OEToolkits 1.7.6ethyl 3-oxidanylidenebutanoate

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PDB entries

Showing all 4 items

PDB-4gbg:
Crystal structure of Ethyl acetoacetate treated lipase from Thermomyces lanuginosa at 2.9 A resolution

PDB-4n8s:
Crystal Structure of the ternary complex of lipase from Thermomyces lanuginosa with Ethylacetoacetate and P-nitrobenzaldehyde at 2.3 A resolution

PDB-8zif:
Gamma-lyase CndF in complex with pyridoxal 5'-phosphate, L-homoserine and ethyl acetoacetate

PDB-8zil:
Gamma-lyase CndF in complex with ethyl acetoacetate

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