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- ChemComp-IZE: N-{(1S)-2-{4-[(5R)-1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL]PHENYL}-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: IZE
NameName: N-{(1S)-2-{4-[(5R)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl}-2,2,2-trifluoroacetamide

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Chemical information

Composition
Formula: C21H16F6N4O4S / Number of atoms: 52 / Formula weight: 534.432 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: IZE
History
Create componentMay 21, 2006
Modify descriptorJun 4, 2011
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 10.04O=C4NS(=O)(=O)C(c1ccc(cc1)CC(c2nc3cc(ccc3n2)C(F)(F)F)NC(=O)C(F)(F)F)C4
CACTVS 3.341FC(F)(F)C(=O)N[CH](Cc1ccc(cc1)[CH]2CC(=O)N[S]2(=O)=O)c3[nH]c4ccc(cc4n3)C(F)(F)F
OpenEye OEToolkits 1.5.0c1cc(ccc1CC(c2[nH]c3ccc(cc3n2)C(F)(F)F)NC(=O)C(F)(F)F)C4CC(=O)NS4(=O)=O

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SMILES CANONICAL

CACTVS 3.341FC(F)(F)C(=O)N[C@@H](Cc1ccc(cc1)[C@@H]2CC(=O)N[S]2(=O)=O)c3[nH]c4ccc(cc4n3)C(F)(F)F
OpenEye OEToolkits 1.5.0c1cc(ccc1C[C@@H](c2[nH]c3ccc(cc3n2)C(F)(F)F)NC(=O)C(F)(F)F)[C@@H]4CC(=O)NS4(=O)=O

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InChI

InChI 1.03InChI=1S/C21H16F6N4O4S/c22-20(23,24)12-5-6-13-14(8-12)29-18(28-13)15(30-19(33)21(25,26)27)7-10-1-3-11(4-2-10)16-9-17(32)31-36(16,34)35/h1-6,8,15-16H,7,9H2,(H,28,29)(H,30,33)(H,31,32)/t15-,16-/m0/s1

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InChIKey

InChI 1.03ZQCICORKZRLKMU-HOTGVXAUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl}-2,2,2-trifluoroacetamide
OpenEye OEToolkits 1.5.02,2,2-trifluoro-N-[(1S)-1-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]ethanamide

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PDB entries

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PDB-2cng:
Structural Insights into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B

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