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IZD : Summary

Code

IZD

One-letter code

X

Molecule name

ISOTHIAZOLIDINONE ANALOG

Systematic names

ProgramVersionName
ACDLabs 10.04 N-acetyl-L-phenylalanyl-4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]-L-phenylalaninamide
OpenEye OEToolkits 1.5.0 (2S)-2-[[(2S)-2-acetamido-3-phenyl-propanoyl]amino]-3-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]propanamide

Formula

C23 H26 N4 O6 S

Formal charge

0

Molecular weight

486.541 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C3NS(=O)(=O)C(c1ccc(cc1)CC(C(=O)N)NC(=O)C(NC(=O)C)Cc2ccccc2)C3
SMILES CACTVS 3.341 CC(=O)N[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccc(cc2)[CH]3CC(=O)N[S]3(=O)=O)C(N)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC(Cc1ccccc1)C(=O)NC(Cc2ccc(cc2)C3CC(=O)NS3(=O)=O)C(=O)N
Canonical SMILES CACTVS 3.341 CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)NS3(=O)=O)C(=O)N

IUPAC InChI

InChI=1S/C23H26N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,18-20H,11-13H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/t18-,19-,20-/m0/s1

IUPAC InChI key

UILYPHAKDBTKQV-UFYCRDLUSA-N
IZD

wwPDB Information

Atom count

60 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-05-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned