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- ChemComp-6TT: ~{N}-[2-[[2-[(5-methoxypyridin-3-yl)amino]-5-(trifluoromethyl)pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6TT
NameName: ~{N}-[2-[[2-[(5-methoxypyridin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide

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Chemical information

Composition
Formula: C20H19F3N6O2 / Number of atoms: 50 / Formula weight: 432.399 / Formal charge: 0
Others

5lck

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6TT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LCK
History
Create componentJun 22, 2016
Initial releaseJul 20, 2016
External linksUniChem / ChemSpider / 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

CACTVS 3.385CCC(=O)Nc1ccccc1Nc2nc(Nc3cncc(OC)c3)ncc2C(F)(F)F
OpenEye OEToolkits 2.0.5CCC(=O)Nc1ccccc1Nc2c(cnc(n2)Nc3cc(cnc3)OC)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CCC(=O)Nc1ccccc1Nc2nc(Nc3cncc(OC)c3)ncc2C(F)(F)F
OpenEye OEToolkits 2.0.5CCC(=O)Nc1ccccc1Nc2c(cnc(n2)Nc3cc(cnc3)OC)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C20H19F3N6O2/c1-3-17(30)27-15-6-4-5-7-16(15)28-18-14(20(21,22)23)11-25-19(29-18)26-12-8-13(31-2)10-24-9-12/h4-11H,3H2,1-2H3,(H,27,30)(H2,25,26,28,29)

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InChIKey

InChI 1.03GGUZEGQAJBEJAF-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5~{N}-[2-[[2-[(5-methoxypyridin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide

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PDB entries

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PDB-5lck:
A Clickable Covalent ERK 1/2 Inhibitor

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