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- ChemComp-18N: 1H-benzo[de]isoquinoline-1,3(2H)-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: 18N
NameName: 1H-benzo[de]isoquinoline-1,3(2H)-dione / Synonyms: 1,8-NAPHTHALIMIDE

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Chemical information

Composition
Formula: C12H7NO2 / Number of atoms: 22 / Formula weight: 197.189 / Formal charge: 0
Others

3ess

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 18N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ESS
History
Create componentOct 28, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 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

ACDLabs 10.04O=C2c1c3c(ccc1)cccc3C(=O)N2
CACTVS 3.341O=C1NC(=O)c2cccc3cccc1c23
OpenEye OEToolkits 1.5.0c1cc2cccc3c2c(c1)C(=O)NC3=O

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SMILES CANONICAL

CACTVS 3.341O=C1NC(=O)c2cccc3cccc1c23
OpenEye OEToolkits 1.5.0c1cc2cccc3c2c(c1)C(=O)NC3=O

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InChI

InChI 1.03InChI=1S/C12H7NO2/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11/h1-6H,(H,13,14,15)

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InChIKey

InChI 1.03XJHABGPPCLHLLV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-3ess:
Catalytic fragment of Cholix toxin from Vibrio Cholerae in complex with the 1,8-Naphthalimide inhibitor

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