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- ChemComp-X5G: 1-({1-[2-({3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino... -

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Basic information

EntryDatabase: PDB chemical components / ID: X5G
NameName: 1-({1-[2-({3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]-4-methyl-1H-pyrrol-3-yl}methyl)azetidin-3-ol

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Chemical information

Composition
Formula: C27H36N6O2 / Number of atoms: 71 / Formula weight: 476.614 / Formal charge: 0
Others

4xg5
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: X5G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XG5
History
Create componentJan 8, 2015
Initial releaseDec 29, 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

ACDLabs 12.01O(c4c(cc(Nc3nc(n1cc(c(c1)CN2CC(O)C2)C)ccn3)cc4C)C)CCN5CCCC5
CACTVS 3.385Cc1cn(cc1CN2CC(O)C2)c3ccnc(Nc4cc(C)c(OCCN5CCCC5)c(C)c4)n3
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1OCCN2CCCC2)C)Nc3nccc(n3)n4cc(c(c4)CN5CC(C5)O)C

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SMILES CANONICAL

CACTVS 3.385Cc1cn(cc1CN2CC(O)C2)c3ccnc(Nc4cc(C)c(OCCN5CCCC5)c(C)c4)n3
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1OCCN2CCCC2)C)Nc3nccc(n3)n4cc(c(c4)CN5CC(C5)O)C

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InChI

InChI 1.03InChI=1S/C27H36N6O2/c1-19-12-23(13-20(2)26(19)35-11-10-31-8-4-5-9-31)29-27-28-7-6-25(30-27)33-14-21(3)22(16-33)15-32-17-24(34)18-32/h6-7,12-14,16,24,34H,4-5,8-11,15,17-18H2,1-3H3,(H,28,29,30)

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InChIKey

InChI 1.03CXYOUSONGUCKEF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-({1-[2-({3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]-4-methyl-1H-pyrrol-3-yl}methyl)azetidin-3-ol
OpenEye OEToolkits 1.9.21-[[1-[2-[[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]amino]pyrimidin-4-yl]-4-methyl-pyrrol-3-yl]methyl]azetidin-3-ol

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PDB-5ghv:
Crystal structure of an inhibitor-bound Syk

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