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- ChemComp-IVA: ISOVALERIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: IVA
NameName: isovaleric acid

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Chemical information

Composition
Formula: C5H10O2 / Number of atoms: 17 / Formula weight: 102.132 / Formal charge: 0
Others

1yoo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IVA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1YOO
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify backboneNov 3, 2023
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / 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)CC(C)C
CACTVS 3.370CC(C)CC(O)=O
OpenEye OEToolkits 1.7.0CC(C)CC(=O)O

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SMILES CANONICAL

CACTVS 3.370CC(C)CC(O)=O
OpenEye OEToolkits 1.7.0CC(C)CC(=O)O

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InChI

InChI 1.03InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)

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InChIKey

InChI 1.03GWYFCOCPABKNJV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-methylbutanoic acid
OpenEye OEToolkits 1.7.03-methylbutanoic acid

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PDB entries

Showing all 5 items

PDB-1uk9:
Crystal structure of a meta-cleavage product hydrolase (CumD) complexed with isovalerate

PDB-1yoo:
ASPARTATE AMINOTRANSFERASE MUTANT ATB17 WITH ISOVALERIC ACID

PDB-2d5y:
Aspartate Aminotransferase Mutant MC With Isovaleric Acid

PDB-2d63:
Aspartate Aminotransferase Mutant MA With Isovaleric Acid

PDB-2d64:
Aspartate Aminotransferase Mutant MABC With Isovaleric Acid

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