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- ChemComp-25K: N,5-dimethyl-N-(4-methylbenzyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 25K
NameName: N,5-dimethyl-N-(4-methylbenzyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

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Chemical information

Composition
Formula: C15H17N5 / Number of atoms: 37 / Formula weight: 267.329 / Formal charge: 0
Others

4men

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 25K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MEN
History
Create componentAug 28, 2013
Initial releaseSep 25, 2013
External linksUniChem / ChemSpider / 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(cc(N(Cc1ccc(cc1)C)C)n3ncnc23)C
CACTVS 3.385CN(Cc1ccc(C)cc1)c2cc(C)nc3ncnn23
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)CN(C)c2cc(nc3n2ncn3)C

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SMILES CANONICAL

CACTVS 3.385CN(Cc1ccc(C)cc1)c2cc(C)nc3ncnn23
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)CN(C)c2cc(nc3n2ncn3)C

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InChI

InChI 1.03InChI=1S/C15H17N5/c1-11-4-6-13(7-5-11)9-19(3)14-8-12(2)18-15-16-10-17-20(14)15/h4-8,10H,9H2,1-3H3

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InChIKey

InChI 1.03JAEVUMCKPBRDAJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N,5-dimethyl-N-(4-methylbenzyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
OpenEye OEToolkits 1.7.6N,5-dimethyl-N-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

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PDB entries

Showing all 1 items

PDB-4men:
Crystal Structure of the first bromodomain of human BRD4 in complex with a 5-methyl-triazolopyrimidine ligand

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