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- ChemComp-20K: 2-chloro-N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N... -

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Basic information

EntryDatabase: PDB chemical components / ID: 20K
NameName: 2-chloro-N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N~1~,N~1~-dimethylbenzene-1,4-diamine

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Chemical information

Composition
Formula: C17H18ClN5S / Number of atoms: 42 / Formula weight: 359.876 / Formal charge: 0
Others

3su7
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 20K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SU7
History
Create componentJul 13, 2011
Initial releaseMay 8, 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 12.01Clc1c(N(C)C)ccc(c1)Nc3nc(c2sc(nc2C)C)ccn3
CACTVS 3.370CN(C)c1ccc(Nc2nccc(n2)c3sc(C)nc3C)cc1Cl
OpenEye OEToolkits 1.7.2Cc1c(sc(n1)C)c2ccnc(n2)Nc3ccc(c(c3)Cl)N(C)C

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SMILES CANONICAL

CACTVS 3.370CN(C)c1ccc(Nc2nccc(n2)c3sc(C)nc3C)cc1Cl
OpenEye OEToolkits 1.7.2Cc1c(sc(n1)C)c2ccnc(n2)Nc3ccc(c(c3)Cl)N(C)C

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InChI

InChI 1.03InChI=1S/C17H18ClN5S/c1-10-16(24-11(2)20-10)14-7-8-19-17(22-14)21-12-5-6-15(23(3)4)13(18)9-12/h5-9H,1-4H3,(H,19,21,22)

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InChIKey

InChI 1.03FUDBRAFSKPGJJE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-chloro-N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N~1~,N~1~-dimethylbenzene-1,4-diamine
OpenEye OEToolkits 1.7.22-chloranyl-N4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N1,N1-dimethyl-benzene-1,4-diamine

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PDB entries

Showing all 1 items

PDB-4fko:
Crystal structure of the cdk2 in complex with thiazolylpyrimidine inhibitor

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