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- ChemComp-TJF: 4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-{[3-(morpholin-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: TJF
NameName: 4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-{[3-(morpholin-4-ylcarbonyl)phenyl]amino}pyrimidine-5-carbonitrile

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Chemical information

Composition
Formula: C21H21N7O2S / Number of atoms: 52 / Formula weight: 435.502 / Formal charge: 0
Others

4bcq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TJF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BCQ
History
Create componentOct 3, 2012
Initial releaseJan 4, 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 12.01O=C(N1CCOCC1)c2cc(ccc2)Nc3ncc(C#N)c(n3)c4sc(nc4C)NC
CACTVS 3.370CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)C(=O)N4CCOCC4)ncc2C#N
OpenEye OEToolkits 1.7.6Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)C(=O)N4CCOCC4)C#N

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SMILES CANONICAL

CACTVS 3.370CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)C(=O)N4CCOCC4)ncc2C#N
OpenEye OEToolkits 1.7.6Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)C(=O)N4CCOCC4)C#N

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InChI

InChI 1.03InChI=1S/C21H21N7O2S/c1-13-18(31-21(23-2)25-13)17-15(11-22)12-24-20(27-17)26-16-5-3-4-14(10-16)19(29)28-6-8-30-9-7-28/h3-5,10,12H,6-9H2,1-2H3,(H,23,25)(H,24,26,27)

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InChIKey

InChI 1.03UFUGKBGESCNADR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-{[3-(morpholin-4-ylcarbonyl)phenyl]amino}pyrimidine-5-carbonitrile
OpenEye OEToolkits 1.7.64-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-[(3-morpholin-4-ylcarbonylphenyl)amino]pyrimidine-5-carbonitrile

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PDB entries

Showing all 1 items

PDB-4bcq:
Structure of CDK2 in complex with cyclin A and a 2-amino-4-heteroaryl- pyrimidine inhibitor

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