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- ChemComp-1S1: 2-ethyl-2-{[4-(methylamino)-6-(1H-1,2,4-triazol-1-yl)-1,3,5-triaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1S1
NameName: 2-ethyl-2-{[4-(methylamino)-6-(1H-1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino}butanenitrile

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Chemical information

Composition
Formula: C12H17N9 / Number of atoms: 38 / Formula weight: 287.324 / Formal charge: 0
Others

4kp6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1S1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KP6
History
Create componentMay 14, 2013
Initial releaseJul 10, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01N#CC(Nc1nc(nc(n1)n2ncnc2)NC)(CC)CC
CACTVS 3.370CCC(CC)(Nc1nc(NC)nc(n1)n2cncn2)C#N
OpenEye OEToolkits 1.7.6CCC(CC)(C#N)Nc1nc(nc(n1)n2cncn2)NC

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SMILES CANONICAL

CACTVS 3.370CCC(CC)(Nc1nc(NC)nc(n1)n2cncn2)C#N
OpenEye OEToolkits 1.7.6CCC(CC)(C#N)Nc1nc(nc(n1)n2cncn2)NC

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InChI

InChI 1.03InChI=1S/C12H17N9/c1-4-12(5-2,6-13)20-10-17-9(14-3)18-11(19-10)21-8-15-7-16-21/h7-8H,4-5H2,1-3H3,(H2,14,17,18,19,20)

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InChIKey

InChI 1.03AQTLNSKLZWRJEV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-ethyl-2-{[4-(methylamino)-6-(1H-1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino}butanenitrile
OpenEye OEToolkits 1.7.62-ethyl-2-[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]butanenitrile

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PDB entries

Showing all 1 items

PDB-4kp6:
Crystal structure of human phosphodiesterase 4B (PDE4B) in complex with a [1,3,5]triazine derivative

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