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- ChemComp-0Y4: N-[5-({3-cyano-7-[(1-methyl-1H-imidazol-4-yl)amino]pyrazolo[1,5-a... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0Y4
NameName: N-[5-({3-cyano-7-[(1-methyl-1H-imidazol-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl}amino)-2-methylphenyl]acetamide

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Chemical information

Composition
Formula: C20H19N9O / Number of atoms: 49 / Formula weight: 401.425 / Formal charge: 0
Others

4gub

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0Y4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GUB
History
Create componentSep 7, 2012
Initial releaseSep 25, 2013
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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(Nc1c(ccc(c1)Nc2nc4c(C#N)cnn4c(c2)Nc3ncn(c3)C)C)C
CACTVS 3.370Cn1cnc(Nc2cc(Nc3ccc(C)c(NC(C)=O)c3)nc4n2ncc4C#N)c1
OpenEye OEToolkits 1.7.6Cc1ccc(cc1NC(=O)C)Nc2cc(n3c(n2)c(cn3)C#N)Nc4cn(cn4)C

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SMILES CANONICAL

CACTVS 3.370Cn1cnc(Nc2cc(Nc3ccc(C)c(NC(C)=O)c3)nc4n2ncc4C#N)c1
OpenEye OEToolkits 1.7.6Cc1ccc(cc1NC(=O)C)Nc2cc(n3c(n2)c(cn3)C#N)Nc4cn(cn4)C

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InChI

InChI 1.03InChI=1S/C20H19N9O/c1-12-4-5-15(6-16(12)24-13(2)30)25-17-7-19(26-18-10-28(3)11-22-18)29-20(27-17)14(8-21)9-23-29/h4-7,9-11,26H,1-3H3,(H,24,30)(H,25,27)

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InChIKey

InChI 1.03BVIIISKMMOOOPF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[5-({3-cyano-7-[(1-methyl-1H-imidazol-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl}amino)-2-methylphenyl]acetamide
OpenEye OEToolkits 1.7.6N-[5-[[3-cyano-7-[(1-methylimidazol-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]ethanamide

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PDB entries

Showing all 1 items

PDB-4gub:
Casein Kinase II bound to Inhibitor

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