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- ChemComp-T2A: 5-methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]... -

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Basic information

EntryDatabase: PDB chemical components / ID: T2A
NameName: 5-methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine

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Chemical information

Composition
Formula: C21H21N5O3 / Number of atoms: 50 / Formula weight: 391.423 / Formal charge: 0
Others

3eoc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: T2A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EOC
History
Create componentOct 9, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04n1c(nn2c(c1)c(nc2c3ccccc3)C)Nc4cc(OC)c(OC)c(OC)c4
CACTVS 3.341COc1cc(Nc2ncc3n(n2)c(nc3C)c4ccccc4)cc(OC)c1OC
OpenEye OEToolkits 1.5.0Cc1c2cnc(nn2c(n1)c3ccccc3)Nc4cc(c(c(c4)OC)OC)OC

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SMILES CANONICAL

CACTVS 3.341COc1cc(Nc2ncc3n(n2)c(nc3C)c4ccccc4)cc(OC)c1OC
OpenEye OEToolkits 1.5.0Cc1c2cnc(nn2c(n1)c3ccccc3)Nc4cc(c(c(c4)OC)OC)OC

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InChI

InChI 1.03InChI=1S/C21H21N5O3/c1-13-16-12-22-21(25-26(16)20(23-13)14-8-6-5-7-9-14)24-15-10-17(27-2)19(29-4)18(11-15)28-3/h5-12H,1-4H3,(H,24,25)

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InChIKey

InChI 1.03HOOQLZPFGONGJY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
OpenEye OEToolkits 1.5.05-methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine

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PDB entries

Showing all 1 items

PDB-3eoc:
Cdk2/CyclinA complexed with a imidazo triazin-2-amine

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