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- ChemComp-KJH: 1-methylidenenaphthalen-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: KJH
NameName: 1-methylidenenaphthalen-2-one

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Chemical information

Composition
Formula: C11H8O / Number of atoms: 20 / Formula weight: 156.181 / Formal charge: 0
Others

6rtm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KJH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RTM
History
Create componentMay 24, 2019
Other modificationMay 30, 2019
Initial releaseJan 8, 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 3.385C=C1C(=O)C=Cc2ccccc12
OpenEye OEToolkits 2.0.7C=C1c2ccccc2C=CC1=O

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SMILES CANONICAL

CACTVS 3.385C=C1C(=O)C=Cc2ccccc12
OpenEye OEToolkits 2.0.7C=C1c2ccccc2C=CC1=O

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InChI

InChI 1.03InChI=1S/C11H8O/c1-8-10-5-3-2-4-9(10)6-7-11(8)12/h2-7H,1H2

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InChIKey

InChI 1.03CPUOMPRQOCEZSL-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-6rtm:
Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 1-[(dimethylamino)methyl]-2-naphthol at 2 hour of soaking

PDB-6rto:
Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 1-[(dimethylamino)methyl]-2-naphthol at 4 hours of soaking

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