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- ChemComp-BFK: [3-[[5-methyl-2-[[3-(4-methylpiperazin-1-yl)-5-methylsulfonyl-phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: BFK
NameName: [3-[[5-methyl-2-[[3-(4-methylpiperazin-1-yl)-5-methylsulfonyl-phenyl]amino]pyrimidin-4-yl]amino]phenyl]methanol

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Chemical information

Composition
Formula: C24H30N6O3S / Number of atoms: 64 / Formula weight: 482.598 / Formal charge: 0
Others

6elr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BFK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ELR
History
Create componentSep 29, 2017
Initial releaseOct 10, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385CN1CCN(CC1)c2cc(Nc3ncc(C)c(Nc4cccc(CO)c4)n3)cc(c2)[S](C)(=O)=O
OpenEye OEToolkits 2.0.6Cc1cnc(nc1Nc2cccc(c2)CO)Nc3cc(cc(c3)S(=O)(=O)C)N4CCN(CC4)C

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)c2cc(Nc3ncc(C)c(Nc4cccc(CO)c4)n3)cc(c2)[S](C)(=O)=O
OpenEye OEToolkits 2.0.6Cc1cnc(nc1Nc2cccc(c2)CO)Nc3cc(cc(c3)S(=O)(=O)C)N4CCN(CC4)C

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InChI

InChI 1.03InChI=1S/C24H30N6O3S/c1-17-15-25-24(28-23(17)26-19-6-4-5-18(11-19)16-31)27-20-12-21(14-22(13-20)34(3,32)33)30-9-7-29(2)8-10-30/h4-6,11-15,31H,7-10,16H2,1-3H3,(H2,25,26,27,28)

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InChIKey

InChI 1.03WKJVLTJTBZVAKC-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[3-[[5-methyl-2-[[3-(4-methylpiperazin-1-yl)-5-methylsulfonyl-phenyl]amino]pyrimidin-4-yl]amino]phenyl]methanol

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PDB entries

Showing all 1 items

PDB-6elr:
Human jak1 kinase domain in complex with compound 7

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