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- ChemComp-ATV: 2-[(2R)-oxiran-2-ylmethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: ATV
NameName: 2-[(2R)-oxiran-2-ylmethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione
Synonyms: N-(2,3-epoxypropyl)-1,8-naphthalimide

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Chemical information

Composition
Formula: C15H11NO3 / Number of atoms: 30 / Formula weight: 253.253 / Formal charge: 0
Others

3kuy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ATV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KUY
History
Create componentDec 4, 2009
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

CACTVS 3.352O=C1N(C[CH]2CO2)C(=O)c3cccc4cccc1c34
OpenEye OEToolkits 1.7.0c1cc2cccc3c2c(c1)C(=O)N(C3=O)CC4CO4

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SMILES CANONICAL

CACTVS 3.352O=C1N(C[C@@H]2CO2)C(=O)c3cccc4cccc1c34
OpenEye OEToolkits 1.7.0c1cc2cccc3c2c(c1)C(=O)N(C3=O)C[C@@H]4CO4

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InChI

InChI 1.03InChI=1S/C15H11NO3/c17-14-11-5-1-3-9-4-2-6-12(13(9)11)15(18)16(14)7-10-8-19-10/h1-6,10H,7-8H2/t10-/m1/s1

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InChIKey

InChI 1.03TVMJTOKZNPCXOO-SNVBAGLBSA-N

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PDB entries

Showing all 1 items

PDB-3kuy:
DNA Stretching in the Nucleosome Facilitates Alkylation by an Intercalating Antitumor Agent

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