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- ChemComp-5CP: [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5CP
NameName: [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile

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Chemical information

Composition
Formula: C19H20N8 / Number of atoms: 47 / Formula weight: 360.416 / Formal charge: 0
Others

3bhh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5CP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BHH
History
Create componentNov 29, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 10.04N#CCc1ccc(cc1)Nc2nc(NC)cc(n2)Nc3nnc(c3)C4CC4
CACTVS 3.341CNc1cc(Nc2cc([nH]n2)C3CC3)nc(Nc4ccc(CC#N)cc4)n1
OpenEye OEToolkits 1.5.0CNc1cc(nc(n1)Nc2ccc(cc2)CC#N)Nc3cc([nH]n3)C4CC4

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SMILES CANONICAL

CACTVS 3.341CNc1cc(Nc2cc([nH]n2)C3CC3)nc(Nc4ccc(CC#N)cc4)n1
OpenEye OEToolkits 1.5.0CNc1cc(nc(n1)Nc2ccc(cc2)CC#N)Nc3cc([nH]n3)C4CC4

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InChI

InChI 1.03InChI=1S/C19H20N8/c1-21-16-11-17(23-18-10-15(26-27-18)13-4-5-13)25-19(24-16)22-14-6-2-12(3-7-14)8-9-20/h2-3,6-7,10-11,13H,4-5,8H2,1H3,(H4,21,22,23,24,25,26,27)

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InChIKey

InChI 1.03MFMSRHREFZCFSN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile
OpenEye OEToolkits 1.5.02-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylamino-pyrimidin-2-yl]amino]phenyl]ethanenitrile

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PDB entries

Showing all 1 items

PDB-3bhh:
Crystal structure of human calcium/calmodulin-dependent protein kinase IIB isoform 1 (CAMK2B)

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