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- ChemComp-P45: 2-(4-CHLOROBENZYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIA... -

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Basic information

EntryDatabase: PDB chemical components / ID: P45
NameName: 2-(4-chlorobenzylamino)-4-(phenylamino)pyrazolo[1,5-A][1,3,5]triazine-8-carbonitrile

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Chemical information

Composition
Formula: C19H14ClN7 / Number of atoms: 41 / Formula weight: 375.814 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: P45 / Ideal coordinates details: Corina V3.40
History
Create componentMay 11, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 10.04Clc1ccc(cc1)CNc3nc2c(C#N)cnn2c(n3)Nc4ccccc4
CACTVS 3.341Clc1ccc(CNc2nc(Nc3ccccc3)n4ncc(C#N)c4n2)cc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)Nc2nc(nc3n2ncc3C#N)NCc4ccc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.341Clc1ccc(CNc2nc(Nc3ccccc3)n4ncc(C#N)c4n2)cc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)Nc2nc(nc3n2ncc3C#N)NCc4ccc(cc4)Cl

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InChI

InChI 1.03InChI=1S/C19H14ClN7/c20-15-8-6-13(7-9-15)11-22-18-25-17-14(10-21)12-23-27(17)19(26-18)24-16-4-2-1-3-5-16/h1-9,12H,11H2,(H2,22,24,25,26)

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InChIKey

InChI 1.03QCVULERVJOYHCP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[(4-chlorobenzyl)amino]-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
OpenEye OEToolkits 1.5.02-[(4-chlorophenyl)methylamino]-4-phenylazanyl-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

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PDB entries

Showing all 1 items

PDB-2pvk:
Structure-Based Design of Pyrazolo[1,5-a][1,3,5]triazine Derivatives as Potent Inhibitors of Protein Kinase CK2

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