IZD

ISOTHIAZOLIDINONE ANALOG

Created:	2006-05-04
Last modified:	2011-06-04

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1 entries where IZD is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	3
Bond Count	62
Aromatic Bond Count	12

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Chemical Component Summary
Name	ISOTHIAZOLIDINONE ANALOG
Systematic Name (OpenEye OEToolkits)	(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
Molecular Weight	486.541
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	UILYPHAKDBTKQV-UFYCRDLUSA-N

Drug Info: DrugBank

DrugBank ID	DB08003
Name	ISOTHIAZOLIDINONE ANALOG
Groups	experimental
Synonyms	ISOTHIAZOLIDINONE ANALOG

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Tyrosine-protein phosphatase non-receptor type 1	MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVS...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682