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- ChemComp-CT7: (5-CHLOROPYRAZOLO[1,5-A]PYRIMIDIN-7-YL)-(4-METHANESULFONYLPHENYL)AMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: CT7
NameName: (5-chloropyrazolo[1,5-A]pyrimidin-7-yl)-(4-methanesulfonylphenyl)amine

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Chemical information

Composition
Formula: C13H11ClN4O2S / Number of atoms: 32 / Formula weight: 322.77 / Formal charge: 0
Others

1y8y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CT7 / Model coordinates PDB-ID: 1Y8Y
History
Create componentJan 13, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / CompTox / DrugBank / PubChem / 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 10.04O=S(=O)(c1ccc(cc1)Nc3cc(Cl)nc2ccnn23)C
CACTVS 3.341C[S](=O)(=O)c1ccc(Nc2cc(Cl)nc3ccnn23)cc1
OpenEye OEToolkits 1.5.0CS(=O)(=O)c1ccc(cc1)Nc2cc(nc3n2ncc3)Cl

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SMILES CANONICAL

CACTVS 3.341C[S](=O)(=O)c1ccc(Nc2cc(Cl)nc3ccnn23)cc1
OpenEye OEToolkits 1.5.0CS(=O)(=O)c1ccc(cc1)Nc2cc(nc3n2ncc3)Cl

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InChI

InChI 1.03InChI=1S/C13H11ClN4O2S/c1-21(19,20)10-4-2-9(3-5-10)16-13-8-11(14)17-12-6-7-15-18(12)13/h2-8,16H,1H3

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InChIKey

InChI 1.03LVNXHNRYPADEAD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-chloro-N-[4-(methylsulfonyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine
OpenEye OEToolkits 1.5.05-chloro-N-(4-methylsulfonylphenyl)pyrazolo[5,1-b]pyrimidin-7-amine

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PDB entries

Showing all 1 items

PDB-1y8y:
Crystal structure of human CDK2 complexed with a pyrazolo[1,5-a]pyrimidine inhibitor

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