161

5-[4-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-BENZYLSULFAMOYL]-2-HYDROXY-BENZOIC ACID

Created:	2003-01-21
Last modified:	2024-09-27

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	1
Bond Count	53
Aromatic Bond Count	12

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Chemical Component Summary
Name	5-[4-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-BENZYLSULFAMOYL]-2-HYDROXY-BENZOIC ACID
Systematic Name (OpenEye OEToolkits)	2-hydroxy-5-[[4-[[(3S)-1-hydroxy-1,4-dioxo-pentan-3-yl]carbamoyl]phenyl]methylsulfamoyl]benzoic acid
Formula	C₂₀ H₂₀ N₂ O₉ S
Molecular Weight	464.446
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c1cc(ccc1O)S(=O)(=O)NCc2ccc(C(=O)NC(C(=O)C)CC(=O)O)cc2
SMILES	CACTVS	3.341	CC(=O)[CH](CC(O)=O)NC(=O)c1ccc(CN[S](=O)(=O)c2ccc(O)c(c2)C(O)=O)cc1
SMILES	OpenEye OEToolkits	1.5.0	CC(=O)C(CC(=O)O)NC(=O)c1ccc(cc1)CNS(=O)(=O)c2ccc(c(c2)C(=O)O)O
Canonical SMILES	CACTVS	3.341	CC(=O)[C@H](CC(O)=O)NC(=O)c1ccc(CN[S](=O)(=O)c2ccc(O)c(c2)C(O)=O)cc1
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(=O)[C@H](CC(=O)O)NC(=O)c1ccc(cc1)CNS(=O)(=O)c2ccc(c(c2)C(=O)O)O
InChI	InChI	1.03	InChI=1S/C20H20N2O9S/c1-11(23)16(9-18(25)26)22-19(27)13-4-2-12(3-5-13)10-21-32(30,31)14-6-7-17(24)15(8-14)20(28)29/h2-8,16,21,24H,9-10H2,1H3,(H,22,27)(H,25,26)(H,28,29)/t16-/m0/s1
InChIKey	InChI	1.03	LBAHOXPDTNUYCX-INIZCTEOSA-N

Drug Info: DrugBank

DrugBank ID	DB03124
Name	5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid
Groups	experimental
Synonyms	5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-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