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- ChemComp-QDC: (R)-3-butyl-2-oxopentanedioic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: QDC
NameName: (R)-3-butyl-2-oxopentanedioic acid / Synonyms: (3~{R})-3-butyl-2-oxidanylidene-pentanedioic acid

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Chemical information

Composition
Formula: C9H14O5 / Number of atoms: 28 / Formula weight: 202.204 / Formal charge: 0
Others

8bay

Type: non-polymer / PDB classification: HETAIN / Three letter code: QDC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BAY
History
Create componentOct 25, 2022
Initial releaseNov 2, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCCC[CH](CC(O)=O)C(=O)C(O)=O
OpenEye OEToolkits 3.1.0.0CCCCC(CC(=O)O)C(=O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCCC[C@H](CC(O)=O)C(=O)C(O)=O
OpenEye OEToolkits 3.1.0.0CCCC[C@H](CC(=O)O)C(=O)C(=O)O

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InChI

InChI 1.06InChI=1S/C9H14O5/c1-2-3-4-6(5-7(10)11)8(12)9(13)14/h6H,2-5H2,1H3,(H,10,11)(H,13,14)/t6-/m1/s1

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InChIKey

InChI 1.06RVKQLIHFWCFUHE-ZCFIWIBFSA-N

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PDB entries

Showing all 1 items

PDB-8bay:
Crystal Structure of IDH1 variant R132C S280F in complex with NADPH, Ca2+ and 3-butyl-2-oxoglutarate

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