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- ChemComp-1SW: N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]carbamoyl}a... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1SW
NameName: N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide

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Chemical information

Composition
Formula: C26H17F4N5O3S / Number of atoms: 56 / Formula weight: 555.503 / Formal charge: 0
Others

4ksq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1SW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KSQ
History
Create componentMay 23, 2013
Initial releaseJul 24, 2013
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 12.01FC(F)(F)c1cc(ccc1)NC(=O)Nc5c(F)ccc(Oc2ccc3nc(sc3c2C#N)NC(=O)C4CC4)c5
CACTVS 3.370Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Nc5cccc(c5)C(F)(F)F
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NC(=O)Nc2cc(ccc2F)Oc3ccc4c(c3C#N)sc(n4)NC(=O)C5CC5)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.370Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Nc5cccc(c5)C(F)(F)F
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NC(=O)Nc2cc(ccc2F)Oc3ccc4c(c3C#N)sc(n4)NC(=O)C5CC5)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C26H17F4N5O3S/c27-18-7-6-16(11-20(18)33-24(37)32-15-3-1-2-14(10-15)26(28,29)30)38-21-9-8-19-22(17(21)12-31)39-25(34-19)35-23(36)13-4-5-13/h1-3,6-11,13H,4-5H2,(H2,32,33,37)(H,34,35,36)

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InChIKey

InChI 1.03IIKOGUBERFKZGT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide
OpenEye OEToolkits 1.7.6N-[7-cyano-6-[4-fluoranyl-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

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PDB entries

Showing all 1 items

PDB-4ksq:
Crystal Structure of Human B-raf bound to a DFG-out Inhibitor 5B

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