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- ChemComp-75E: 7-(cyclopropylamino)-5-[3-(6-oxo-1,6-dihydropyridin-3-yl)thiophen... -

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Basic information

EntryDatabase: PDB chemical components / ID: 75E
NameName: 7-(cyclopropylamino)-5-[3-(6-oxo-1,6-dihydropyridin-3-yl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

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Chemical information

Composition
Formula: C19H14N6OS / Number of atoms: 41 / Formula weight: 374.419 / Formal charge: 0
Others

5t1h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 75E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5T1H
History
Create componentAug 26, 2016
Modify nameAug 26, 2016
Initial releaseNov 22, 2017
External linksUniChem / ChemSpider / 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 12.01C1=CC(=CNC1=O)c2c(scc2)c4cc(NC3CC3)n5c(n4)c(cn5)C#N
CACTVS 3.385O=C1NC=C(C=C1)c2ccsc2c3cc(NC4CC4)n5ncc(C#N)c5n3
OpenEye OEToolkits 2.0.5c1csc(c1C2=CNC(=O)C=C2)c3cc(n4c(n3)c(cn4)C#N)NC5CC5

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SMILES CANONICAL

CACTVS 3.385O=C1NC=C(C=C1)c2ccsc2c3cc(NC4CC4)n5ncc(C#N)c5n3
OpenEye OEToolkits 2.0.5c1csc(c1C2=CNC(=O)C=C2)c3cc(n4c(n3)c(cn4)C#N)NC5CC5

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InChI

InChI 1.03InChI=1S/C19H14N6OS/c20-8-12-10-22-25-16(23-13-2-3-13)7-15(24-19(12)25)18-14(5-6-27-18)11-1-4-17(26)21-9-11/h1,4-7,9-10,13,23H,2-3H2,(H,21,26)

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InChIKey

InChI 1.03LYVQDPRPJDDETN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-(cyclopropylamino)-5-[3-(6-oxo-1,6-dihydropyridin-3-yl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
OpenEye OEToolkits 2.0.57-(cyclopropylamino)-5-[3-(6-oxidanylidene-1~{H}-pyridin-3-yl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

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PDB entries

Showing all 1 items

PDB-5t1h:
Crystal structure of CK2

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