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- ChemComp-QVN: 3-(3-phenylpropyl)-2-oxoglutarate -

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Basic information

EntryDatabase: PDB chemical components / ID: QVN
NameName: 3-(3-phenylpropyl)-2-oxoglutarate
Synonyms: (4~{S})-2-oxidanylidene-4-(3-phenylpropyl)pentanedioic acid

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Chemical information

Composition
Formula: C14H16O5 / Number of atoms: 35 / Formula weight: 264.274 / Formal charge: 0
Others

7a1j

Type: non-polymer / PDB classification: HETAIN / Three letter code: QVN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7A1J
History
Create componentAug 14, 2020
Modify synonymsMar 1, 2021
Initial releaseAug 25, 2021
External linksUniChem / ChemSpider / PubChem / 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 3.385OC(=O)[CH](CCCc1ccccc1)CC(=O)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCCC(CC(=O)C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@@H](CCCc1ccccc1)CC(=O)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCC[C@@H](CC(=O)C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C14H16O5/c15-12(14(18)19)9-11(13(16)17)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,16,17)(H,18,19)/t11-/m0/s1

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InChIKey

InChI 1.03JBXWROHAFLSAHP-NSHDSACASA-N

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PDB entries

Showing all 1 items

PDB-7a1j:
FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH ZN(II) AND 3-(3-phenylpropyl)-2-oxoglutarate

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