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- ChemComp-XU1: benzo[c][1,8]naphthyridin-6(5H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: XU1
NameName: benzo[c][1,8]naphthyridin-6(5H)-one

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Chemical information

Composition
Formula: C12H8N2O / Number of atoms: 23 / Formula weight: 196.205 / Formal charge: 0
Others

4jaj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XU1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JAJ
History
Create componentFeb 21, 2013
Initial releaseMay 22, 2013
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 12.01O=C2c3c(c1c(nccc1)N2)cccc3
CACTVS 3.370O=C1Nc2ncccc2c3ccccc13
OpenEye OEToolkits 1.7.6c1ccc2c(c1)-c3cccnc3NC2=O

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SMILES CANONICAL

CACTVS 3.370O=C1Nc2ncccc2c3ccccc13
OpenEye OEToolkits 1.7.6c1ccc2c(c1)-c3cccnc3NC2=O

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InChI

InChI 1.03InChI=1S/C12H8N2O/c15-12-10-5-2-1-4-8(10)9-6-3-7-13-11(9)14-12/h1-7H,(H,13,14,15)

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InChIKey

InChI 1.03YLSBDRGLLZDAKB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01benzo[c][1,8]naphthyridin-6(5H)-one
OpenEye OEToolkits 1.7.65H-benzo[c][1,8]naphthyridin-6-one

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PDB entries

Showing all 1 items

PDB-4jaj:
Crystal Structure of Aurora Kinase A in complex with BENZO[C][1,8]NAPHTHYRIDIN-6(5H)-ONE

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