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- ChemComp-QBE: ~{N}-[5-[[3-cyano-7-(cyclopropylamino)-3~{H}-pyrazolo[1,5-a]pyrim... -

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Basic information

EntryDatabase: PDB chemical components / ID: QBE
NameName: ~{N}-[5-[[3-cyano-7-(cyclopropylamino)-3~{H}-pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]propanamide

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Chemical information

Composition
Formula: C20H21N7O / Number of atoms: 49 / Formula weight: 375.427 / Formal charge: 0
Others

6z83

Type: non-polymer / PDB classification: HETAIN / Three letter code: QBE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z83
History
Create componentJun 2, 2020
Initial releaseJul 29, 2020
External linksUniChem / ChemSpider / ChEBI / ChEMBL / 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

CACTVS 3.385CCC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1C
OpenEye OEToolkits 2.0.7CCC(=O)Nc1cc(ccc1C)Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4

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SMILES CANONICAL

CACTVS 3.385CCC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1C
OpenEye OEToolkits 2.0.7CCC(=O)Nc1cc(ccc1C)Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4

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InChI

InChI 1.03InChI=1S/C20H21N7O/c1-3-19(28)25-16-8-15(5-4-12(16)2)23-17-9-18(24-14-6-7-14)27-20(26-17)13(10-21)11-22-27/h4-5,8-9,11,14,24H,3,6-7H2,1-2H3,(H,23,26)(H,25,28)

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InChIKey

InChI 1.03YKDZIFFKQUNVHH-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-6z83:
CK2 alpha bound to chemical probe SGC-CK2-1

PDB-8q9s:
STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA'; CSNK2A2 GENE PRODUCT) IN COMPLEX WITH THE INHIBITOR SGC-CK2-1

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