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- ChemComp-FL3: 1-naphthalen-2-ylethanone -

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Basic information

EntryDatabase: PDB chemical components / ID: FL3
NameName: 1-naphthalen-2-ylethanone

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Chemical information

Composition
Formula: C12H10O / Number of atoms: 23 / Formula weight: 170.207 / Formal charge: 0
Others

7c8a

Type: non-polymer / PDB classification: HETAIN / Three letter code: FL3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7C8A
History
Create componentJun 1, 2020
Initial releaseDec 30, 2020
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 3.385CC(=O)c1ccc2ccccc2c1
OpenEye OEToolkits 2.0.7CC(=O)c1ccc2ccccc2c1

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SMILES CANONICAL

CACTVS 3.385CC(=O)c1ccc2ccccc2c1
OpenEye OEToolkits 2.0.7CC(=O)c1ccc2ccccc2c1

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InChI

InChI 1.03InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3

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InChIKey

InChI 1.03XSAYZAUNJMRRIR-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-7c8a:
Peroxiredoxin from Aeropyrum pernix K1 (ApPrx) C50S/F80C/C207S/C213S mutant modified with 2-(bromoacetyl)naphthalene(Naph@ApPrx*)

PDB-8hh0:
Peroxiredoxin from Thermococcus kodakaraensis (TkPrx) F42C/C46S/C205S/C211S mutant modified with 2-(bromoacetyl)naphthalene (Naph@TkPrx*F42C)

PDB-8hla:
Heteromeric ring comprised of peroxiredoxin from Thermococcus kodakaraensis (TkPrx) F42C/C46S/C205S/C211S mutant modified with 2-(bromoacetyl)naphthalene (Naph@TkPrx*F42C) and TkPrx C46S/F76C/C205S/C211S mutant modified with 2-(bromoacetyl)naphthalene (Naph@TkPrx*F76C) (Naph@(MIX|3:3))

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