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- ChemComp-RI8: 4-amino-N-{2,6-difluoro-3-[(propylsulfonyl)amino]phenyl}thieno[3,... -

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Basic information

EntryDatabase: PDB chemical components / ID: RI8
NameName: 4-amino-N-{2,6-difluoro-3-[(propylsulfonyl)amino]phenyl}thieno[3,2-d]pyrimidine-7-carboxamide

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Chemical information

Composition
Formula: C16H15F2N5O3S2 / Number of atoms: 43 / Formula weight: 427.449 / Formal charge: 0
Others

4ehe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RI8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4EHE
History
Create componentApr 10, 2012
Initial releaseApr 24, 2013
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / 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)(Nc1ccc(F)c(c1F)NC(=O)c2c3ncnc(c3sc2)N)CCC
CACTVS 3.370CCC[S](=O)(=O)Nc1ccc(F)c(NC(=O)c2csc3c(N)ncnc23)c1F
OpenEye OEToolkits 1.7.6CCCS(=O)(=O)Nc1ccc(c(c1F)NC(=O)c2csc3c2ncnc3N)F

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SMILES CANONICAL

CACTVS 3.370CCC[S](=O)(=O)Nc1ccc(F)c(NC(=O)c2csc3c(N)ncnc23)c1F
OpenEye OEToolkits 1.7.6CCCS(=O)(=O)Nc1ccc(c(c1F)NC(=O)c2csc3c2ncnc3N)F

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InChI

InChI 1.03InChI=1S/C16H15F2N5O3S2/c1-2-5-28(25,26)23-10-4-3-9(17)13(11(10)18)22-16(24)8-6-27-14-12(8)20-7-21-15(14)19/h3-4,6-7,23H,2,5H2,1H3,(H,22,24)(H2,19,20,21)

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InChIKey

InChI 1.03WWRQXSNKYPVJOU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-amino-N-{2,6-difluoro-3-[(propylsulfonyl)amino]phenyl}thieno[3,2-d]pyrimidine-7-carboxamide
OpenEye OEToolkits 1.7.64-azanyl-N-[2,6-bis(fluoranyl)-3-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide

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PDB entries

Showing all 1 items

PDB-4ehe:
B-Raf Kinase Domain in Complex with an Aminothienopyrimidine-based Inhibitor

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