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- ChemComp-O8I: ethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-pentanoate -

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Basic information

EntryDatabase: PDB chemical components / ID: O8I
NameName: ethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-pentanoate
Synonyms: ethyl (Z)-2-(hydroxyimino)-3-oxopentanoate

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Chemical information

Composition
Formula: C7H11NO4 / Number of atoms: 23 / Formula weight: 173.167 / Formal charge: 0
Others

8aub

Type: non-polymer / PDB classification: HETAIN / Three letter code: O8I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AUB
History
Create componentAug 30, 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(=O)CC
OpenEye OEToolkits 3.1.0.0CCC(=O)C(=NO)C(=O)OCC

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)\C(=N/O)C(=O)CC
OpenEye OEToolkits 3.1.0.0CCC(=O)/C(=N/O)/C(=O)OCC

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InChI

InChI 1.06InChI=1S/C7H11NO4/c1-3-5(9)6(8-11)7(10)12-4-2/h11H,3-4H2,1-2H3/b8-6-

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InChIKey

InChI 1.06FOGXVRUMMPWXRL-VURMDHGXSA-N

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PDB entries

Showing all 5 items

PDB-8au8:
Xenobiotic reductase A from P. putida in complex with ethyl (Z)-2-(hydroxyimino)-3-oxopentanoate

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

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

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

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

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