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- ChemComp-T4G: 6-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: T4G
NameName: 6-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine

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Chemical information

Composition
Formula: C16H15N5 / Number of atoms: 36 / Formula weight: 277.324 / Formal charge: 0
Others

3uza

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: T4G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UZA
History
Create componentDec 22, 2011
External linksUniChem / ChemSpider / BindingDB / GtoPharmacology / Nikkaji / 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 12.01n2c(nnc(c1cc(nc(c1)C)C)c2c3ccccc3)N
CACTVS 3.370Cc1cc(cc(C)n1)c2nnc(N)nc2c3ccccc3
OpenEye OEToolkits 1.7.6Cc1cc(cc(n1)C)c2c(nc(nn2)N)c3ccccc3

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SMILES CANONICAL

CACTVS 3.370Cc1cc(cc(C)n1)c2nnc(N)nc2c3ccccc3
OpenEye OEToolkits 1.7.6Cc1cc(cc(n1)C)c2c(nc(nn2)N)c3ccccc3

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InChI

InChI 1.03InChI=1S/C16H15N5/c1-10-8-13(9-11(2)18-10)15-14(19-16(17)21-20-15)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,17,19,21)

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InChIKey

InChI 1.03SORFNYWLKDSNNF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine
OpenEye OEToolkits 1.7.66-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine

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PDB entries

Showing all 1 items

PDB-3uza:
Thermostabilised Adenosine A2A receptor in complex with 6-(2,6-Dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine

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