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- ChemComp-XYW: 2,6-bis(fluoranyl)-N-[3-[5-[2-[(3-methylsulfonylphenyl)amino]pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: XYW
NameName: 2,6-bis(fluoranyl)-N-[3-[5-[2-[(3-methylsulfonylphenyl)amino]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

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Chemical information

Composition
Formula: C30H26F2N6O5S3 / Number of atoms: 72 / Formula weight: 684.756 / Formal charge: 0
Others

5ar8

Type: non-polymer / PDB classification: HETAIN / Three letter code: XYW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AR8
History
Create componentSep 24, 2015
Initial releaseOct 21, 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 3.385C[S](=O)(=O)c1cccc(Nc2nccc(n2)c3sc(nc3c4cccc(N[S](=O)(=O)c5c(F)cccc5F)c4)N6CCOCC6)c1
OpenEye OEToolkits 1.7.6CS(=O)(=O)c1cccc(c1)Nc2nccc(n2)c3c(nc(s3)N4CCOCC4)c5cccc(c5)NS(=O)(=O)c6c(cccc6F)F

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SMILES CANONICAL

CACTVS 3.385C[S](=O)(=O)c1cccc(Nc2nccc(n2)c3sc(nc3c4cccc(N[S](=O)(=O)c5c(F)cccc5F)c4)N6CCOCC6)c1
OpenEye OEToolkits 1.7.6CS(=O)(=O)c1cccc(c1)Nc2nccc(n2)c3c(nc(s3)N4CCOCC4)c5cccc(c5)NS(=O)(=O)c6c(cccc6F)F

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InChI

InChI 1.03InChI=1S/C30H26F2N6O5S3/c1-45(39,40)22-8-3-6-20(18-22)34-29-33-12-11-25(35-29)27-26(36-30(44-27)38-13-15-43-16-14-38)19-5-2-7-21(17-19)37-46(41,42)28-23(31)9-4-10-24(28)32/h2-12,17-18,37H,13-16H2,1H3,(H,33,34,35)

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InChIKey

InChI 1.03POWKQVBMRCSBOT-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.62,6-bis(fluoranyl)-N-[3-[5-[2-[(3-methylsulfonylphenyl)amino]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-5ar8:
RIP2 Kinase Catalytic Domain (1 - 310) complex with Biphenylsulfonamide

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