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- ChemComp-NF0: butyl 3,4,5-tris(oxidanyl)benzoate -

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Basic information

EntryDatabase: PDB chemical components / ID: NF0
NameName: butyl 3,4,5-tris(oxidanyl)benzoate / Synonyms: butyl gallate

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Chemical information

Composition
Formula: C11H14O5 / Number of atoms: 30 / Formula weight: 226.226 / Formal charge: 0
Others

8i09

Type: non-polymer / PDB classification: HETAIN / Three letter code: NF0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8I09
History
Create componentJan 13, 2023
Initial releaseNov 22, 2023
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / 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

CACTVS 3.385CCCCOC(=O)c1cc(O)c(O)c(O)c1
OpenEye OEToolkits 2.0.7CCCCOC(=O)c1cc(c(c(c1)O)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCOC(=O)c1cc(O)c(O)c(O)c1
OpenEye OEToolkits 2.0.7CCCCOC(=O)c1cc(c(c(c1)O)O)O

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InChI

InChI 1.06InChI=1S/C11H14O5/c1-2-3-4-16-11(15)7-5-8(12)10(14)9(13)6-7/h5-6,12-14H,2-4H2,1H3

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InChIKey

InChI 1.06XOPOEBVTQYAOSV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8i09:
Crystal structure of serine acetyltransferase from Salmonella typhimurium complexed with butyl gallate

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