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- ChemComp-Q0T: ethyl 2-[4-(6-azanyl-5-cyano-pyrimidin-4-yl)pyrazol-1-yl]ethanoate -

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Basic information

EntryDatabase: PDB chemical components / ID: Q0T
NameName: ethyl 2-[4-(6-azanyl-5-cyano-pyrimidin-4-yl)pyrazol-1-yl]ethanoate

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Chemical information

Composition
Formula: C12H12N6O2 / Number of atoms: 32 / Formula weight: 272.263 / Formal charge: 0
Others

6yy7

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q0T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YY7
History
Create componentMay 4, 2020
Initial releaseMay 12, 2021
External linksUniChem / ChemSpider / 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 3.385CCOC(=O)Cn1cc(cn1)c2ncnc(N)c2C#N
OpenEye OEToolkits 2.0.7CCOC(=O)Cn1cc(cn1)c2c(c(ncn2)N)C#N

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)Cn1cc(cn1)c2ncnc(N)c2C#N
OpenEye OEToolkits 2.0.7CCOC(=O)Cn1cc(cn1)c2c(c(ncn2)N)C#N

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InChI

InChI 1.03InChI=1S/C12H12N6O2/c1-2-20-10(19)6-18-5-8(4-17-18)11-9(3-13)12(14)16-7-15-11/h4-5,7H,2,6H2,1H3,(H2,14,15,16)

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InChIKey

InChI 1.03PNBCCOMJHGKSBL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6yy7:
Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with inhibitor

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