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- ChemComp-8HH: ~{N}-ethyl-5-pyridin-3-yl-pyrazolo[1,5-a]pyrimidin-7-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 8HH
NameName: ~{N}-ethyl-5-pyridin-3-yl-pyrazolo[1,5-a]pyrimidin-7-amine

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Chemical information

Composition
Formula: C13H13N5 / Number of atoms: 31 / Formula weight: 239.276 / Formal charge: 0
Others

5n1x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8HH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5N1X
History
Create componentFeb 7, 2017
Initial releaseMay 17, 2017
External linksUniChem / ChemSpider / 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 3.385CCNc1cc(nc2ccnn12)c3cccnc3
OpenEye OEToolkits 2.0.6CCNc1cc(nc2n1ncc2)c3cccnc3

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SMILES CANONICAL

CACTVS 3.385CCNc1cc(nc2ccnn12)c3cccnc3
OpenEye OEToolkits 2.0.6CCNc1cc(nc2n1ncc2)c3cccnc3

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InChI

InChI 1.03InChI=1S/C13H13N5/c1-2-15-13-8-11(10-4-3-6-14-9-10)17-12-5-7-16-18(12)13/h3-9,15H,2H2,1H3

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InChIKey

InChI 1.03BFTHMXHAOYUDNL-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-ethyl-5-pyridin-3-yl-pyrazolo[1,5-a]pyrimidin-7-amine

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PDB entries

Showing all 1 items

PDB-5n1x:
Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine ligand

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