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- ChemComp-KAO: 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(pyridin... -

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Basic information

EntryDatabase: PDB chemical components / ID: KAO
NameName: 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(pyridin-3-yl)phenyl]urea

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Chemical information

Composition
Formula: C26H27N5O / Number of atoms: 59 / Formula weight: 425.525 / Formal charge: 0
Others

4kao

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KAO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KAO
History
Create componentApr 29, 2013
Initial releaseSep 11, 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=C(Nc2ccc(c1cccnc1)cc2)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C
CACTVS 3.370Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(cc3)c4cccnc4)C(C)(C)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)c4cccnc4

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SMILES CANONICAL

CACTVS 3.370Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(cc3)c4cccnc4)C(C)(C)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)c4cccnc4

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InChI

InChI 1.03InChI=1S/C26H27N5O/c1-18-7-13-22(14-8-18)31-24(16-23(30-31)26(2,3)4)29-25(32)28-21-11-9-19(10-12-21)20-6-5-15-27-17-20/h5-17H,1-4H3,(H2,28,29,32)

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InChIKey

InChI 1.03JMQOIKOCLOMDPW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(pyridin-3-yl)phenyl]urea
OpenEye OEToolkits 1.7.61-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-(4-pyridin-3-ylphenyl)urea

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PDB entries

Showing all 1 items

PDB-4kao:
FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-(4-pyridin-3- yl-phenyl)-urea

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