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- ChemComp-1SU: N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]acetyl}amin... -

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Basic information

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

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Chemical information

Composition
Formula: C27H18F4N4O3S / Number of atoms: 57 / Formula weight: 554.515 / Formal charge: 0
Others

4ksp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1SU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KSP
History
Create componentMay 23, 2013
Initial releaseJul 24, 2013
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / GtoPharmacology / Nikkaji / 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 12.01FC(F)(F)c1cccc(c1)CC(=O)Nc5c(F)ccc(Oc2ccc3nc(sc3c2C#N)NC(=O)C4CC4)c5
CACTVS 3.370Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc5cccc(c5)C(F)(F)F
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C(F)(F)F)CC(=O)Nc2cc(ccc2F)Oc3ccc4c(c3C#N)sc(n4)NC(=O)C5CC5

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SMILES CANONICAL

CACTVS 3.370Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc5cccc(c5)C(F)(F)F
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C(F)(F)F)CC(=O)Nc2cc(ccc2F)Oc3ccc4c(c3C#N)sc(n4)NC(=O)C5CC5

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InChI

InChI 1.03InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)

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InChIKey

InChI 1.03OJFKUJDRGJSAQB-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-4ksp:
Crystal Structure of Human B-raf bound to a DFG-out Inhibitor TAK-632

PDB-6oc1:
Crystal structure of human DHODH with TAK-632

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