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- ChemComp-6UX: 1-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6UX
NameName: 1-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyloxy)phenyl]urea

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Chemical information

Composition
Formula: C25H22F3N7O4S / Number of atoms: 62 / Formula weight: 573.547 / Formal charge: 0
Others

5knj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6UX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KNJ
History
Create componentJun 29, 2016
Initial releaseNov 16, 2016
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 3.385CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c3ccnc(Nc4cccc(c4)[S](N)(=O)=O)n3
OpenEye OEToolkits 2.0.5CN(c1ccc(cc1)NC(=O)Nc2ccc(cc2)OC(F)(F)F)c3ccnc(n3)Nc4cccc(c4)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c3ccnc(Nc4cccc(c4)[S](N)(=O)=O)n3
OpenEye OEToolkits 2.0.5CN(c1ccc(cc1)NC(=O)Nc2ccc(cc2)OC(F)(F)F)c3ccnc(n3)Nc4cccc(c4)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C25H22F3N7O4S/c1-35(22-13-14-30-23(34-22)31-18-3-2-4-21(15-18)40(29,37)38)19-9-5-16(6-10-19)32-24(36)33-17-7-11-20(12-8-17)39-25(26,27)28/h2-15H,1H3,(H2,29,37,38)(H,30,31,34)(H2,32,33,36)

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InChIKey

InChI 1.03SNRUTMWCDZHKKM-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.51-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyloxy)phenyl]urea

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PDB entries

Showing all 1 items

PDB-5knj:
Pseudokinase Domain of MLKL bound to Compound 1.

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