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- ChemComp-LEA: PENTANOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: LEA
NameName: pentanoic acid / Synonyms: VALERIC ACID

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Chemical information

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

1b4k

PEI

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LEA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1B4K / Replaces: PEI
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify nameDec 22, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / 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)CCCC
CACTVS 3.370CCCCC(O)=O
OpenEye OEToolkits 1.7.6CCCCC(=O)O

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SMILES CANONICAL

CACTVS 3.370CCCCC(O)=O
OpenEye OEToolkits 1.7.6CCCCC(=O)O

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InChI

InChI 1.03InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)

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InChIKey

InChI 1.03NQPDZGIKBAWPEJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01pentanoic acid
OpenEye OEToolkits 1.7.6pentanoic acid

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