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- ChemComp-4I6: perfluorononanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 4I6
NameName: perfluorononanoic acid

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Chemical information

Composition
Formula: C9HF17O2 / Number of atoms: 29 / Formula weight: 464.076 / Formal charge: 0
Others

7feu

Type: non-polymer / PDB classification: HETAIN / Three letter code: 4I6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FEU
History
Create componentJul 27, 2021
Initial releaseJul 27, 2022
External linksUniChem / ChemSpider / 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 3.385OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
OpenEye OEToolkits 2.0.7C(=O)(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
OpenEye OEToolkits 2.0.7C(=O)(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O

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InChI

InChI 1.03InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)

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InChIKey

InChI 1.03UZUFPBIDKMEQEQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7feu:
The 0.95 angstrom X-ray structure of the human heart fatty acid-binding protein complexed with perfluorononanoic acid

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