159

2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID

Created:	2003-01-16
Last modified:	2011-06-04

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Chemical Details
Formal Charge	0
Atom Count	28
Chiral Atom Count	0
Bond Count	28
Aromatic Bond Count	6

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Chemical Component Summary
Name	2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID
Systematic Name (OpenEye OEToolkits)	2-hydroxy-5-(2-sulfanylethylsulfamoyl)benzoic acid
Formula	C₉ H₁₁ N O₅ S₂
Molecular Weight	277.317
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c1cc(ccc1O)S(=O)(=O)NCCS
SMILES	CACTVS	3.341	OC(=O)c1cc(ccc1O)[S](=O)(=O)NCCS
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(cc1S(=O)(=O)NCCS)C(=O)O)O
Canonical SMILES	CACTVS	3.341	OC(=O)c1cc(ccc1O)[S](=O)(=O)NCCS
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(cc1S(=O)(=O)NCCS)C(=O)O)O
InChI	InChI	1.03	InChI=1S/C9H11NO5S2/c11-8-2-1-6(5-7(8)9(12)13)17(14,15)10-3-4-16/h1-2,5,10-11,16H,3-4H2,(H,12,13)
InChIKey	InChI	1.03	UCQUNSCHVXCSCJ-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB06862
Name	2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID
Groups	experimental
Synonyms	2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Caspase-3	MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIII...	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