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P06 : Summary
Code 
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P06
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One-letter code 
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X
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Molecule name 
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Dabrafenib
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Synonyms 
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N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide
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Systematic names 
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Formula 
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C23 H20 F3 N5 O2 S2
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Formal charge 
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0
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Molecular weight 
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519.562 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c4(N)nc(c1c(nc(s1)C(C)(C)C)c2c(c(ccc2)NS(=O)(=O)c3c(cccc3F)F)F)ccn4 |
SMILES
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CACTVS |
3.385 |
CC(C)(C)c1sc(c2ccnc(N)n2)c(n1)c3cccc(N[S](=O)(=O)c4c(F)cccc4F)c3F |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)(C)c1nc(c(s1)c2ccnc(n2)N)c3cccc(c3F)NS(=O)(=O)c4c(cccc4F)F |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)(C)c1sc(c2ccnc(N)n2)c(n1)c3cccc(N[S](=O)(=O)c4c(F)cccc4F)c3F |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(C)(C)c1nc(c(s1)c2ccnc(n2)N)c3cccc(c3F)NS(=O)(=O)c4c(cccc4F)F |
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IUPAC InChI  | InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29) |
IUPAC InChI key  | BFSMGDJOXZAERB-UHFFFAOYSA-N |
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wwPDB Information |
Atom count 
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55 (35 without Hydrogen)
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Polymer type 
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Bound ligand
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Type description 
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NON-POLYMER
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Type code 
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HETAIN
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Is modified 
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No
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Standard parent 
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Not Assigned
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Defined at 
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2013-04-11
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Last modified at 
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2015-10-23
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Status 
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Released
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Obsoleted 
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Not Assigned
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