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- ChemComp-X2X: (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: X2X
NameName: (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid

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Chemical information

Composition
Formula: C5H8O4 / Number of atoms: 17 / Formula weight: 132.115 / Formal charge: 0
Others

4oan

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: X2X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OAN
History
Create componentJan 6, 2014
Initial releaseJan 22, 2014
External linksUniChem / ChemSpider / Brenda / ChEBI / CompTox / HMDB / KEGG_Ligand / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(O)C(O)(C(=O)C)C
CACTVS 3.385CC(=O)[C](C)(O)C(O)=O
OpenEye OEToolkits 1.7.6CC(=O)C(C)(C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)[C@](C)(O)C(O)=O
OpenEye OEToolkits 1.7.6CC(=O)[C@@](C)(C(=O)O)O

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InChI

InChI 1.03InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/t5-/m0/s1

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InChIKey

InChI 1.03NMDWGEGFJUBKLB-YFKPBYRVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-hydroxy-2-methyl-3-oxobutanoic acid
OpenEye OEToolkits 1.7.6(2S)-2-methyl-2-oxidanyl-3-oxidanylidene-butanoic acid

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PDB entries

Showing all 3 items

PDB-4oan:
Crystal structure of a TRAP periplasmic solute binding protein from rhodopseudomonas palustris HaA2 (RPB_2686), TARGET EFI-510221, with density modeled as (S)-2-hydroxy-2-methyl-3-oxobutanoate ((S)-2-Acetolactate)

PDB-4p8b:
CRYSTAL STRUCTURE OF A TRAP PERIPLASMIC SOLUTE BINDING PROTEIN FROM RALSTONIA EUTROPHA H16 (H16_A1328), TARGET EFI-510189, WITH BOUND (S)-2-hydroxy-2-methyl-3-oxobutanoate ((S)-2-Acetolactate)

PDB-8swm:
Crystal structure of Campylobacter jejuni ketol-acid reductoisomerase in complex with 2-acetolactate

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