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- ChemComp-FYX: 4-(5-PYRIDIN-4-YL-1H-1,2,4-TRIAZOL-3-YL)PYRIDINE-2-CARBONITRILE -

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Basic information

EntryDatabase: PDB chemical components / ID: FYX
NameName: 4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carbonitrile
Synonyms: 4-[5-PYRIDIN-4-YL-1H-[1,2,4]TRIAZOL-3-YL]-PYRIDINE-2-CARBONITRILE
Commentinhibitor*YM

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Chemical information

Composition
Formula: C13H8N6 / Number of atoms: 27 / Formula weight: 248.243 / Formal charge: 0
Others

1v97

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FYX / Model coordinates PDB-ID: 1V97
History
Create componentJan 22, 2004
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04N#Cc3nccc(c2nc(c1ccncc1)nn2)c3
CACTVS 3.341N#Cc1cc(ccn1)c2n[nH]c(n2)c3ccncc3
OpenEye OEToolkits 1.5.0c1cnccc1c2[nH]nc(n2)c3ccnc(c3)C#N

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SMILES CANONICAL

CACTVS 3.341N#Cc1cc(ccn1)c2n[nH]c(n2)c3ccncc3
OpenEye OEToolkits 1.5.0c1cnccc1c2[nH]nc(n2)c3ccnc(c3)C#N

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InChI

InChI 1.03InChI=1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19)

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InChIKey

InChI 1.03UBVZQGOVTLIHLH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carbonitrile
OpenEye OEToolkits 1.5.04-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carbonitrile

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PDB entries

Showing all 1 items

PDB-1v97:
Crystal Structure of Bovine Milk Xanthine Dehydrogenase FYX-051 bound form

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