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- ChemComp-P02: N'-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: P02
NameName: N'-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-N-ethyl-N-methylsulfuric diamide

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Chemical information

Composition
Formula: C20H25FN6O2S2 / Number of atoms: 56 / Formula weight: 464.58 / Formal charge: 0
Others

4k16
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P02 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4K16
History
Create componentApr 11, 2013
Initial releaseOct 28, 2015
External linksUniChem / ChemSpider / PubChem / SureChEMBL / ZINC / 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)(N(CC)C)Nc3c(F)c(c1nc(sc1c2nc(ncc2)N)C(C)(C)C)ccc3
CACTVS 3.370CCN(C)[S](=O)(=O)Nc1cccc(c1F)c2nc(sc2c3ccnc(N)n3)C(C)(C)C
OpenEye OEToolkits 1.7.6CCN(C)S(=O)(=O)Nc1cccc(c1F)c2c(sc(n2)C(C)(C)C)c3ccnc(n3)N

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SMILES CANONICAL

CACTVS 3.370CCN(C)[S](=O)(=O)Nc1cccc(c1F)c2nc(sc2c3ccnc(N)n3)C(C)(C)C
OpenEye OEToolkits 1.7.6CCN(C)S(=O)(=O)Nc1cccc(c1F)c2c(sc(n2)C(C)(C)C)c3ccnc(n3)N

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InChI

InChI 1.03InChI=1S/C20H25FN6O2S2/c1-6-27(5)31(28,29)26-13-9-7-8-12(15(13)21)16-17(14-10-11-23-19(22)24-14)30-18(25-16)20(2,3)4/h7-11,26H,6H2,1-5H3,(H2,22,23,24)

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InChIKey

InChI 1.03YBUJMZKTOUBMGW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N'-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-N-ethyl-N-methylsulfuric diamide
OpenEye OEToolkits 1.7.65-(2-azanylpyrimidin-4-yl)-2-tert-butyl-4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluoranyl-phenyl]-1,3-thiazole

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PDB-4xv3:
B-Raf Kinase V600E oncogenic mutant in complex with PLX7922

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