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- ChemComp-12B: BENZO[CD]INDOL-2(1H)-ONE -

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Basic information

EntryDatabase: PDB chemical components / ID: 12B
NameName: benzo[cd]indol-2(1H)-one

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Chemical information

Composition
Formula: C11H7NO / Number of atoms: 20 / Formula weight: 169.179 / Formal charge: 0
Others

2f67

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 12B / Model coordinates PDB-ID: 2F67
History
Create componentNov 30, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / CompTox / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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=C3c2cccc1cccc(c12)N3
CACTVS 3.341O=C1Nc2cccc3cccc1c23
OpenEye OEToolkits 1.5.0c1cc2cccc3c2c(c1)C(=O)N3

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SMILES CANONICAL

CACTVS 3.341O=C1Nc2cccc3cccc1c23
OpenEye OEToolkits 1.5.0c1cc2cccc3c2c(c1)C(=O)N3

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InChI

InChI 1.03InChI=1S/C11H7NO/c13-11-8-5-1-3-7-4-2-6-9(12-11)10(7)8/h1-6H,(H,12,13)

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InChIKey

InChI 1.03GPYLCFQEKPUWLD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04benzo[cd]indol-2(1H)-one

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PDB entries

Showing all 1 items

PDB-2f67:
Crystal structure of Nucleoside 2-deoxyribosyltransferase from Trypanosoma brucei at 1.6 A resolution with BENZO[CD]INDOL-2(1H)-ONE bound

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