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- ChemComp-QVW: 3-propyl-2-oxoglutarate -

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Basic information

EntryDatabase: PDB chemical components / ID: QVW
NameName: 3-propyl-2-oxoglutarate
Synonyms: (3~{S})-2-oxidanylidene-3-propyl-pentanedioic acid

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Chemical information

Composition
Formula: C8H12O5 / Number of atoms: 25 / Formula weight: 188.178 / Formal charge: 0
Others

7a1m

Type: non-polymer / PDB classification: HETAIN / Three letter code: QVW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7A1M
History
Create componentAug 14, 2020
Modify synonymsMar 1, 2021
Initial releaseAug 25, 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 3.385CCC[CH](CC(O)=O)C(=O)C(O)=O
OpenEye OEToolkits 2.0.7CCCC(CC(=O)O)C(=O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCC[C@@H](CC(O)=O)C(=O)C(O)=O
OpenEye OEToolkits 2.0.7CCC[C@@H](CC(=O)O)C(=O)C(=O)O

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InChI

InChI 1.03InChI=1S/C8H12O5/c1-2-3-5(4-6(9)10)7(11)8(12)13/h5H,2-4H2,1H3,(H,9,10)(H,12,13)/t5-/m0/s1

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InChIKey

InChI 1.03RICKOBMVUQRAMO-YFKPBYRVSA-N

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PDB entries

Showing all 1 items

PDB-7a1m:
FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH ZN(II) AND 3-propyl-2-oxoglutarate

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