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- ChemComp-L9I: ethyl (2Z)-2-hydroxyimino-3-oxidanylidene-butanoate -

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Basic information

EntryDatabase: PDB chemical components / ID: L9I
NameName: ethyl (2Z)-2-hydroxyimino-3-oxidanylidene-butanoate

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Chemical information

Composition
Formula: C6H9NO4 / Number of atoms: 20 / Formula weight: 159.14 / Formal charge: 0
Others

8a8i

Type: non-polymer / PDB classification: HETAIN / Three letter code: L9I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8A8I
History
Create componentJun 29, 2022
Modify descriptorAug 22, 2022
Initial releaseMar 1, 2023
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 3.385CCOC(=O)C(=NO)C(C)=O
OpenEye OEToolkits 2.0.7CCOC(=O)C(=NO)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)C(=N/O)\C(C)=O
OpenEye OEToolkits 2.0.7CCOC(=O)/C(=N\O)/C(=O)C

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InChI

InChI 1.06InChI=1S/C6H9NO4/c1-3-11-6(9)5(7-10)4(2)8/h10H,3H2,1-2H3/b7-5-

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InChIKey

InChI 1.06IACSYDRIOYGJNH-ALCCZGGFSA-N

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PDB entries

Showing all 6 items

PDB-8a8i:
Xenobiotic reductase A from Pseudomonas putida in complex with ethyl (Z)-2-(hydroxyimino)-3-oxobutanoate

PDB-8aua:
12-oxophytodienoate reductase 3 (OPR3) from Solanum lycopersicum in complex with ethyl (Z)-2-(hydroxyimino)-3-oxobutanoate

PDB-8aug:
XenA Y183F variant in complex with ethyl (Z)-2-(hydroxyimino)-3-oxobutanoate

PDB-8auh:
Xenobiotic reductase A Y27F variant in complex with ethyl (Z)-2-(hydroxyimino)-3-oxobutanoate

PDB-8auj:
OPR3 Y190F variant in complex with ethyl (Z)-2-(hydroxyimino)-3-oxobutanoate

PDB-8aun:
OPR3 Y370F variant in complex with ethyl (Z)-2-(hydroxyimino)-3-oxobutanoate

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