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- ChemComp-4ZH: 2-methyl-N-[2-(2-methyl-2-methylsulfonyl-propoxy)pyrimidin-4-yl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4ZH
NameName: 2-methyl-N-[2-(2-methyl-2-methylsulfonyl-propoxy)pyrimidin-4-yl]-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine

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Chemical information

Composition
Formula: C19H26N6O3S / Number of atoms: 55 / Formula weight: 418.513 / Formal charge: 0
Others

5cap

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4ZH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5CAP
History
Create componentJul 1, 2015
Initial releaseOct 28, 2015
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

CACTVS 3.385CC(C)n1c(C)nc2cnc(Nc3ccnc(OCC(C)(C)[S](C)(=O)=O)n3)cc12
OpenEye OEToolkits 1.9.2Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)OCC(C)(C)S(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385CC(C)n1c(C)nc2cnc(Nc3ccnc(OCC(C)(C)[S](C)(=O)=O)n3)cc12
OpenEye OEToolkits 1.9.2Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)OCC(C)(C)S(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C19H26N6O3S/c1-12(2)25-13(3)22-14-10-21-17(9-15(14)25)23-16-7-8-20-18(24-16)28-11-19(4,5)29(6,26)27/h7-10,12H,11H2,1-6H3,(H,20,21,23,24)

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InChIKey

InChI 1.03SHYWETJFHVMCJS-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.9.22-methyl-N-[2-(2-methyl-2-methylsulfonyl-propoxy)pyrimidin-4-yl]-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine

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PDB entries

Showing all 1 items

PDB-5cap:
EGFR kinase domain mutant "TMLR" with compound 30

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