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- ChemComp-IZ2: N-[(1S)-1-(4-benzyl-1H-imidazol-2-yl)-2-{4-[(5S)-1,1-dioxido-3-ox... -

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Basic information

EntryDatabase: PDB chemical components / ID: IZ2
NameName: N-[(1S)-1-(4-benzyl-1H-imidazol-2-yl)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}ethyl]-3-(trifluoromethyl)benzenesulfonamide

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Chemical information

Composition
Formula: C28H25F3N4O5S2 / Number of atoms: 67 / Formula weight: 618.647 / Formal charge: 0
Others

2vev

Type: non-polymer / Three letter code: IZ2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VEV
History
Create componentOct 27, 2007
Modify aromatic flagJun 4, 2011
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=C5NS(=O)(=O)C(c1ccc(cc1)CC(c2nc(cn2)Cc3ccccc3)NS(=O)(=O)c4cccc(c4)C(F)(F)F)C5
CACTVS 3.341FC(F)(F)c1cccc(c1)[S](=O)(=O)N[CH](Cc2ccc(cc2)[CH]3CC(=O)N[S]3(=O)=O)c4[nH]cc(Cc5ccccc5)n4
OpenEye OEToolkits 1.5.0c1ccc(cc1)Cc2c[nH]c(n2)C(Cc3ccc(cc3)C4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341FC(F)(F)c1cccc(c1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)c4[nH]cc(Cc5ccccc5)n4
OpenEye OEToolkits 1.5.0c1ccc(cc1)Cc2c[nH]c(n2)[C@H](Cc3ccc(cc3)[C@@H]4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C28H25F3N4O5S2/c29-28(30,31)21-7-4-8-23(15-21)41(37,38)34-24(27-32-17-22(33-27)13-18-5-2-1-3-6-18)14-19-9-11-20(12-10-19)25-16-26(36)35-42(25,39)40/h1-12,15,17,24-25,34H,13-14,16H2,(H,32,33)(H,35,36)/t24-,25-/m0/s1

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InChIKey

InChI 1.03UMIIBUJRMKQTQV-DQEYMECFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1S)-1-(4-benzyl-1H-imidazol-2-yl)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}ethyl]-3-(trifluoromethyl)benzenesulfonamide
OpenEye OEToolkits 1.5.0N-[(1S)-1-[4-(phenylmethyl)-1H-imidazol-2-yl]-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-2vev:
CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B IN COMPLEX WITH AN ISOTHIAZOLIDINONE-CONTAINING INHIBITOR

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