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- ChemComp-XU2: N-{4-[(6-oxo-5,6-dihydrobenzo[c][1,8]naphthyridin-1-yl)amino]phen... -

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Basic information

EntryDatabase: PDB chemical components / ID: XU2
NameName: N-{4-[(6-oxo-5,6-dihydrobenzo[c][1,8]naphthyridin-1-yl)amino]phenyl}benzamide

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Chemical information

Composition
Formula: C25H18N4O2 / Number of atoms: 49 / Formula weight: 406.436 / Formal charge: 0
Others

4jai

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XU2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JAI
History
Create componentFeb 21, 2013
Initial releaseMay 22, 2013
External linksUniChem / ChemSpider / BindingDB / PubChem / PubChem_TPharma / 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 12.01O=C(c1ccccc1)Nc2ccc(cc2)Nc5ccnc3c5c4c(C(=O)N3)cccc4
CACTVS 3.370O=C(Nc1ccc(Nc2ccnc3NC(=O)c4ccccc4c23)cc1)c5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)Nc2ccc(cc2)Nc3ccnc4c3-c5ccccc5C(=O)N4

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SMILES CANONICAL

CACTVS 3.370O=C(Nc1ccc(Nc2ccnc3NC(=O)c4ccccc4c23)cc1)c5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)Nc2ccc(cc2)Nc3ccnc4c3-c5ccccc5C(=O)N4

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InChI

InChI 1.03InChI=1S/C25H18N4O2/c30-24(16-6-2-1-3-7-16)28-18-12-10-17(11-13-18)27-21-14-15-26-23-22(21)19-8-4-5-9-20(19)25(31)29-23/h1-15H,(H,28,30)(H2,26,27,29,31)

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InChIKey

InChI 1.03XLSPYLMTRXPYKY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[(6-oxo-5,6-dihydrobenzo[c][1,8]naphthyridin-1-yl)amino]phenyl}benzamide
OpenEye OEToolkits 1.7.6N-[4-[(6-oxidanylidene-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]benzamide

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PDB entries

Showing all 1 items

PDB-4jai:
Crystal Structure of Aurora Kinase A in complex with N-{4-[(6-oxo-5,6-dihydrobenzo[c][1,8]naphthyridin-1-yl)amino]phenyl}benzamide

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