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- ChemComp-Q0N: 4-azanyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidine-5-ca... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q0N
NameName: 4-azanyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile

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Chemical information

Composition
Formula: C14H17N7O / Number of atoms: 39 / Formula weight: 299.331 / Formal charge: 0
Others

6yy8

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q0N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YY8
History
Create componentMay 4, 2020
Initial releaseMay 12, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Nc1ncnc(c2cnn(CCN3CCOCC3)c2)c1C#N
OpenEye OEToolkits 2.0.7c1c(cn(n1)CCN2CCOCC2)c3c(c(ncn3)N)C#N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc(c2cnn(CCN3CCOCC3)c2)c1C#N
OpenEye OEToolkits 2.0.7c1c(cn(n1)CCN2CCOCC2)c3c(c(ncn3)N)C#N

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InChI

InChI 1.03InChI=1S/C14H17N7O/c15-7-12-13(17-10-18-14(12)16)11-8-19-21(9-11)2-1-20-3-5-22-6-4-20/h8-10H,1-6H2,(H2,16,17,18)

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InChIKey

InChI 1.03DSZOJRUPLFLUKW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6yy8:
Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with inhibitor

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