Chemical Components in the PDB

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IZ4 : Summary

Code

IZ4

One-letter code

X

Molecule name

N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[(4R)-4-(2-phenylethyl)-4,5-dihydro-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[(4R)-4-(2-phenylethyl)-4,5-dihydro-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide
OpenEye OEToolkits 1.5.0 3-fluoro-N-[(1S)-1-[(4R)-4-phenethyl-4,5-dihydro-1H-imidazol-2-yl]-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]benzenesulfonamide

Formula

C28 H29 F N4 O5 S2

Formal charge

0

Molecular weight

584.682 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C5NS(=O)(=O)C(c1ccc(cc1)CC(C3=NC(CCc2ccccc2)CN3)NS(=O)(=O)c4cccc(F)c4)C5
SMILES CACTVS 3.341 Fc1cccc(c1)[S](=O)(=O)N[CH](Cc2ccc(cc2)[CH]3CC(=O)N[S]3(=O)=O)C4=N[CH](CCc5ccccc5)CN4
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CCC2CNC(=N2)C(Cc3ccc(cc3)C4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)F
Canonical SMILES CACTVS 3.341 Fc1cccc(c1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)C4=N[C@H](CCc5ccccc5)CN4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC[C@@H]2CNC(=N2)[C@H](Cc3ccc(cc3)[C@@H]4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)F

IUPAC InChI

InChI=1S/C28H29FN4O5S2/c29-22-7-4-8-24(16-22)39(35,36)32-25(28-30-18-23(31-28)14-11-19-5-2-1-3-6-19)15-20-9-12-21(13-10-20)26-17-27(34)33-40(26,37)38/h1-10,12-13,16,23,25-26,32H,11,14-15,17-18H2,(H,30,31)(H,33,34)/t23-,25+,26+/m1/s1

IUPAC InChI key

LEUYMQLWZMGUTG-AFESJLNVSA-N
IZ4

wwPDB Information

Atom count

69 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2007-10-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned