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- ChemComp-X3G: 4-{[5-fluoro-4-(3-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-4-methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: X3G
NameName: 4-{[5-fluoro-4-(3-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-4-methyl-1H-pyrrol-1-yl)pyrimidin-2-yl]amino}-2,6-dimethylphenyl methanesulfonate

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Chemical information

Composition
Formula: C23H28FN5O4S / Number of atoms: 62 / Formula weight: 489.563 / Formal charge: 0
Others

4xg3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: X3G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XG3
History
Create componentJan 7, 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=S(=O)(Oc1c(cc(cc1C)Nc2ncc(F)c(n2)n3cc(c(c3)C)CN4CCC(O)C4)C)C
CACTVS 3.385Cc1cn(cc1CN2CC[CH](O)C2)c3nc(Nc4cc(C)c(O[S](C)(=O)=O)c(C)c4)ncc3F
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1OS(=O)(=O)C)C)Nc2ncc(c(n2)n3cc(c(c3)CN4CCC(C4)O)C)F

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SMILES CANONICAL

CACTVS 3.385Cc1cn(cc1CN2CC[C@@H](O)C2)c3nc(Nc4cc(C)c(O[S](C)(=O)=O)c(C)c4)ncc3F
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1OS(=O)(=O)C)C)Nc2ncc(c(n2)n3cc(c(c3)CN4CC[C@H](C4)O)C)F

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InChI

InChI 1.03InChI=1S/C23H28FN5O4S/c1-14-7-18(8-15(2)21(14)33-34(4,31)32)26-23-25-9-20(24)22(27-23)29-10-16(3)17(12-29)11-28-6-5-19(30)13-28/h7-10,12,19,30H,5-6,11,13H2,1-4H3,(H,25,26,27)/t19-/m1/s1

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InChIKey

InChI 1.03JEDIVKVRGQEZRX-LJQANCHMSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[5-fluoro-4-(3-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-4-methyl-1H-pyrrol-1-yl)pyrimidin-2-yl]amino}-2,6-dimethylphenyl methanesulfonate
OpenEye OEToolkits 1.9.2[4-[[5-fluoranyl-4-[3-methyl-4-[[(3R)-3-oxidanylpyrrolidin-1-yl]methyl]pyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethyl-phenyl] methanesulfonate

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PDB entries

Showing all 1 items

PDB-4xg3:
Crystal structure of an inhibitor-bound Syk

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