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- ChemComp-SC8: 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrim... -

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Basic information

EntryDatabase: PDB chemical components / ID: SC8
NameName: 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

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Chemical information

Composition
Formula: C18H13Cl2N5 / Number of atoms: 38 / Formula weight: 370.235 / Formal charge: 0
Others

2r3f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SC8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2R3F
History
Create componentSep 20, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / DrugBank / Nikkaji / PubChem / SureChEMBL / 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 10.04Clc4cccc(c2nc1ccnn1c(c2)NCc3ccncc3)c4Cl
CACTVS 3.341Clc1cccc(c1Cl)c2cc(NCc3ccncc3)n4nccc4n2
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)Cl)Cl)c2cc(n3c(n2)ccn3)NCc4ccncc4

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SMILES CANONICAL

CACTVS 3.341Clc1cccc(c1Cl)c2cc(NCc3ccncc3)n4nccc4n2
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)Cl)Cl)c2cc(n3c(n2)ccn3)NCc4ccncc4

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InChI

InChI 1.03InChI=1S/C18H13Cl2N5/c19-14-3-1-2-13(18(14)20)15-10-17(25-16(24-15)6-9-23-25)22-11-12-4-7-21-8-5-12/h1-10,22H,11H2

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InChIKey

InChI 1.03CVYWYUAQFJMLEO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
OpenEye OEToolkits 1.5.05-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[5,1-b]pyrimidin-7-amine

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PDB entries

Showing all 1 items

PDB-2r3f:
Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor

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