Chemical Components in the PDB

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P06 : Summary

Code

P06

One-letter code

X

Molecule name

Dabrafenib

Synonyms

N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide
OpenEye OEToolkits 1.7.6 N-[3-[5-(2-azanylpyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,6-bis(fluoranyl)benzenesulfonamide

Formula

C23 H20 F3 N5 O2 S2

Formal charge

0

Molecular weight

519.562 Da

SMILES

TypeProgramVersionDescriptor
SMILES 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 CACTVS 3.385 CC(C)(C)c1sc(c2ccnc(N)n2)c(n1)c3cccc(N[S](=O)(=O)c4c(F)cccc4F)c3F
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1nc(c(s1)c2ccnc(n2)N)c3cccc(c3F)NS(=O)(=O)c4c(cccc4F)F
Canonical SMILES 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

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
P06

wwPDB Information

Atom count

55 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-11

Last modified at

2015-10-23

Status

Released

Obsoleted

Not Assigned