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- ChemComp-P06: Dabrafenib -

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Basic information

EntryDatabase: PDB chemical components / ID: P06
NameName: Dabrafenib
Synonyms: N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide

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Chemical information

Composition
Formula: C23H20F3N5O2S2 / Number of atoms: 55 / Formula weight: 519.562 / Formal charge: 0
Others

4k1a
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P06 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4K1A
History
Create componentApr 11, 2013
Modify nameMay 20, 2015
Initial releaseOct 28, 2015
Modify synonymsMar 13, 2021
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

ACDLabs 12.01c4(N)nc(c1c(nc(s1)C(C)(C)C)c2c(c(ccc2)NS(=O)(=O)c3c(cccc3F)F)F)ccn4
CACTVS 3.385CC(C)(C)c1sc(c2ccnc(N)n2)c(n1)c3cccc(N[S](=O)(=O)c4c(F)cccc4F)c3F
OpenEye OEToolkits 1.7.6CC(C)(C)c1nc(c(s1)c2ccnc(n2)N)c3cccc(c3F)NS(=O)(=O)c4c(cccc4F)F

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03BFSMGDJOXZAERB-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}-2,6-difluorobenzenesulfonamide
OpenEye OEToolkits 1.7.6N-[3-[5-(2-azanylpyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,6-bis(fluoranyl)benzenesulfonamide

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PDB entries

Showing all 6 items

PDB-4xv2:
B-Raf Kinase V600E oncogenic mutant in complex with Dabrafenib

PDB-5csw:
B-RAF in complex with Dabrafenib

PDB-5hie:
BRAF Kinase domain b3aC loop deletion mutant in complex with dabrafenib

PDB-6hj2:
Crystal structure of hPXR in complex with dabrafenib

PDB-6v2u:
Crystal structure of the insect cell-expressed WT-BRAF kinase in complex with Dabrafenib

PDB-7riv:
human PXR LBD bound to GSK001

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