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- ChemComp-IZ5: N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: IZ5
NameName: N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[4-(3-phenylpropyl)-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide

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Chemical information

Composition
Formula: C29H29FN4O5S2 / Number of atoms: 70 / Formula weight: 596.693 / Formal charge: 0
Others

2vey

Type: non-polymer / Three letter code: IZ5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VEY
History
Create componentOct 27, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 10.04O=C5NS(=O)(=O)C(c1ccc(cc1)CC(c2nc(cn2)CCCc3ccccc3)NS(=O)(=O)c4cccc(F)c4)C5
CACTVS 3.341Fc1cccc(c1)[S](=O)(=O)N[CH](Cc2ccc(cc2)[CH]3CC(=O)N[S]3(=O)=O)c4[nH]cc(CCCc5ccccc5)n4
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCCc2c[nH]c(n2)C(Cc3ccc(cc3)C4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)F

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SMILES CANONICAL

CACTVS 3.341Fc1cccc(c1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)c4[nH]cc(CCCc5ccccc5)n4
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCCc2c[nH]c(n2)[C@H](Cc3ccc(cc3)[C@@H]4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)F

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InChI

InChI 1.03InChI=1S/C29H29FN4O5S2/c30-23-9-5-11-25(17-23)40(36,37)33-26(29-31-19-24(32-29)10-4-8-20-6-2-1-3-7-20)16-21-12-14-22(15-13-21)27-18-28(35)34-41(27,38)39/h1-3,5-7,9,11-15,17,19,26-27,33H,4,8,10,16,18H2,(H,31,32)(H,34,35)/t26-,27-/m0/s1

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InChIKey

InChI 1.03AYYVCIVIOZHWEO-SVBPBHIXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[4-(3-phenylpropyl)-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide
OpenEye OEToolkits 1.5.03-fluoro-N-[(1S)-1-[4-(3-phenylpropyl)-1H-imidazol-2-yl]-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]benzenesulfonamide

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PDB entries

Showing all 1 items

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

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