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- ChemComp-QB8: ~{N}-[1-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: QB8
NameName: ~{N}-[1-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]ethanamide

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Chemical information

Composition
Formula: C20H17N7O / Number of atoms: 45 / Formula weight: 371.395 / Formal charge: 0
Others

6z84

Type: non-polymer / PDB classification: HETAIN / Three letter code: QB8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z84
History
Create componentJun 2, 2020
Initial releaseJul 29, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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

CACTVS 3.385CC(=O)Nc1ccc2ccn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1
OpenEye OEToolkits 2.0.7CC(=O)Nc1ccc2ccn(c2c1)c3cc(n4c(n3)c(cn4)C#N)NC5CC5

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SMILES CANONICAL

CACTVS 3.385CC(=O)Nc1ccc2ccn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1
OpenEye OEToolkits 2.0.7CC(=O)Nc1ccc2ccn(c2c1)c3cc(n4c(n3)c(cn4)C#N)NC5CC5

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InChI

InChI 1.03InChI=1S/C20H17N7O/c1-12(28)23-16-3-2-13-6-7-26(17(13)8-16)18-9-19(24-15-4-5-15)27-20(25-18)14(10-21)11-22-27/h2-3,6-9,11,15,24H,4-5H2,1H3,(H,23,28)

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InChIKey

InChI 1.03DVDLZLUKYIFIOR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6z84:
CK2 alpha bound to chemical probe SGC-CK2-1 derivative

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