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- ChemComp-5RI: N-methyl-2-[[4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5RI
NameName: N-methyl-2-[[4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl]amino]benzamide

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Chemical information

Composition
Formula: C20H22N6O4 / Number of atoms: 52 / Formula weight: 410.426 / Formal charge: 0
Others

4c7t

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5RI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4C7T
History
Create componentSep 25, 2013
Other modificationOct 16, 2013
Initial releaseApr 2, 2014
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01O=C(c3c(Nc1ncnc(n1)Nc2cc(OC)c(OC)c(OC)c2)cccc3)NC
CACTVS 3.385CNC(=O)c1ccccc1Nc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)n2
OpenEye OEToolkits 1.9.2CNC(=O)c1ccccc1Nc2ncnc(n2)Nc3cc(c(c(c3)OC)OC)OC

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1ccccc1Nc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)n2
OpenEye OEToolkits 1.9.2CNC(=O)c1ccccc1Nc2ncnc(n2)Nc3cc(c(c(c3)OC)OC)OC

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InChI

InChI 1.03InChI=1S/C20H22N6O4/c1-21-18(27)13-7-5-6-8-14(13)25-20-23-11-22-19(26-20)24-12-9-15(28-2)17(30-4)16(10-12)29-3/h5-11H,1-4H3,(H,21,27)(H2,22,23,24,25,26)

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InChIKey

InChI 1.03UQGQBHYGCQYHMP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-methyl-2-({4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}amino)benzamide
OpenEye OEToolkits 1.9.2N-methyl-2-[[4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl]amino]benzamide

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PDB entries

Showing all 1 items

PDB-4c7t:
Focal Adhesion Kinase catalytic domain in complex with a diarylamino- 1,3,5-triazine inhibitor

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