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- ChemComp-E9Q: 5-azanyl-3-pyrrolidin-1-yl-1~{H}-pyrazole-4-carbonitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: E9Q
NameName: 5-azanyl-3-pyrrolidin-1-yl-1~{H}-pyrazole-4-carbonitrile

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Chemical information

Composition
Formula: C8H11N5 / Number of atoms: 24 / Formula weight: 177.206 / Formal charge: 0
Others

5n7p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E9Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5N7P
History
Create componentMar 7, 2018
Initial releaseMar 14, 2018
External linksUniChem / ChemSpider / 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 3.385Nc1[nH]nc(N2CCCC2)c1C#N
OpenEye OEToolkits 2.0.6C1CCN(C1)c2c(c([nH]n2)N)C#N

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SMILES CANONICAL

CACTVS 3.385Nc1[nH]nc(N2CCCC2)c1C#N
OpenEye OEToolkits 2.0.6C1CCN(C1)c2c(c([nH]n2)N)C#N

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InChI

InChI 1.03InChI=1S/C8H11N5/c9-5-6-7(10)11-12-8(6)13-3-1-2-4-13/h1-4H2,(H3,10,11,12)

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InChIKey

InChI 1.03RQDSNKYYHIZWJX-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-5n7p:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3-amino-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile

PDB-7axy:
Crystal structure of a shortened IpgC variant in complex with 3-amino-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile

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