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- ChemComp-6UJ: 1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-naphthalen-1-yl-urea -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 6UJ
NameName: 1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-naphthalen-1-yl-urea

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Chemical information

Composition
Formula: C22H18N4O / Number of atoms: 45 / Formula weight: 354.405 / Formal charge: 0
Others

5kmm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6UJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KMM
History
Create componentJun 27, 2016
Initial releaseDec 28, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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

CACTVS 3.385Cc1ncc(NC(=O)Nc2cccc3ccccc23)c(n1)c4ccccc4
OpenEye OEToolkits 2.0.5Cc1ncc(c(n1)c2ccccc2)NC(=O)Nc3cccc4c3cccc4

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(NC(=O)Nc2cccc3ccccc23)c(n1)c4ccccc4
OpenEye OEToolkits 2.0.5Cc1ncc(c(n1)c2ccccc2)NC(=O)Nc3cccc4c3cccc4

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InChI

InChI 1.03InChI=1S/C22H18N4O/c1-15-23-14-20(21(24-15)17-9-3-2-4-10-17)26-22(27)25-19-13-7-11-16-8-5-6-12-18(16)19/h2-14H,1H3,(H2,25,26,27)

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InChIKey

InChI 1.03QTGKTWMSCVUXHK-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.51-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-naphthalen-1-yl-urea

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PDB entries

Showing all 1 items

PDB-5kmm:
TrkA JM-kinase with 1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-(1-naphthyl)urea

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