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- ChemComp-FYO: 4-[5-(2,6-dioxo-1,2,3,6-tetrahydropyridin-4-yl)-1H-1,2,4-triazol-... -

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Basic information

EntryDatabase: PDB chemical components / ID: FYO
NameName: 4-[5-(2,6-dioxo-1,2,3,6-tetrahydropyridin-4-yl)-1H-1,2,4-triazol-3-yl]-6-oxo-1,6-dihydropyridine-2-carbonitrile

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Chemical information

Composition
Formula: C13H8N6O3 / Number of atoms: 30 / Formula weight: 296.241 / Formal charge: 0
Others

3am9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FYO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3AM9
History
Create componentAug 23, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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

ACDLabs 12.01O=C3C=C(c1nc(nn1)C=2C=C(C#N)NC(=O)C=2)CC(=O)N3
CACTVS 3.370O=C1CC(=CC(=O)N1)c2[nH]nc(n2)C3=CC(=O)NC(=C3)C#N
OpenEye OEToolkits 1.7.0C1C(=CC(=O)NC1=O)c2[nH]nc(n2)C3=CC(=O)NC(=C3)C#N

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SMILES CANONICAL

CACTVS 3.370O=C1CC(=CC(=O)N1)c2[nH]nc(n2)C3=CC(=O)NC(=C3)C#N
OpenEye OEToolkits 1.7.0C1C(=CC(=O)NC1=O)c2[nH]nc(n2)C3=CC(=O)NC(=C3)C#N

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InChI

InChI 1.03InChI=1S/C13H8N6O3/c14-5-8-1-6(2-9(20)15-8)12-17-13(19-18-12)7-3-10(21)16-11(22)4-7/h1-3H,4H2,(H,15,20)(H,16,21,22)(H,17,18,19)

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InChIKey

InChI 1.03YUNURAZDMHEFGV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[5-(2,6-dioxo-1,2,3,6-tetrahydropyridin-4-yl)-1H-1,2,4-triazol-3-yl]-6-oxo-1,6-dihydropyridine-2-carbonitrile
OpenEye OEToolkits 1.7.04-[5-(2,6-dioxo-3H-pyridin-4-yl)-1H-1,2,4-triazol-3-yl]-6-oxo-1H-pyridine-2-carbonitrile

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PDB entries

Showing all 1 items

PDB-3am9:
Complex of bovine xanthine dehydrogenase and trihydroxy FYX-051

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