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- ChemComp-4MG: 1-[(3-methyl-1-{2-[(1,2,3-trimethyl-1H-indol-5-yl)amino]pyrimidin... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4MG
NameName: 1-[(3-methyl-1-{2-[(1,2,3-trimethyl-1H-indol-5-yl)amino]pyrimidin-4-yl}-1H-pyrazol-4-yl)methyl]azetidin-3-ol

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Chemical information

Composition
Formula: C23H27N7O / Number of atoms: 58 / Formula weight: 417.507 / Formal charge: 0
Others

4rss

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4MG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RSS
History
Create componentSep 25, 2014
Other modificationNov 18, 2014
Initial releaseOct 21, 2015
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 12.01n1c(nc(cc1)n2nc(c(c2)CN3CC(O)C3)C)Nc5cc4c(c(n(c4cc5)C)C)C
CACTVS 3.385Cn1c(C)c(C)c2cc(Nc3nccc(n3)n4cc(CN5CC(O)C5)c(C)n4)ccc12
OpenEye OEToolkits 1.7.6Cc1c(n(c2c1cc(cc2)Nc3nccc(n3)n4cc(c(n4)C)CN5CC(C5)O)C)C

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SMILES CANONICAL

CACTVS 3.385Cn1c(C)c(C)c2cc(Nc3nccc(n3)n4cc(CN5CC(O)C5)c(C)n4)ccc12
OpenEye OEToolkits 1.7.6Cc1c(n(c2c1cc(cc2)Nc3nccc(n3)n4cc(c(n4)C)CN5CC(C5)O)C)C

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InChI

InChI 1.03InChI=1S/C23H27N7O/c1-14-16(3)28(4)21-6-5-18(9-20(14)21)25-23-24-8-7-22(26-23)30-11-17(15(2)27-30)10-29-12-19(31)13-29/h5-9,11,19,31H,10,12-13H2,1-4H3,(H,24,25,26)

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InChIKey

InChI 1.03WVDKJJLIGILVRJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(3-methyl-1-{2-[(1,2,3-trimethyl-1H-indol-5-yl)amino]pyrimidin-4-yl}-1H-pyrazol-4-yl)methyl]azetidin-3-ol
OpenEye OEToolkits 1.7.61-[[3-methyl-1-[2-[(1,2,3-trimethylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol

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PDB entries

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PDB-4rss:
Crystal structure of tyrosine-protein kinase SYK with an inhibitor

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