GSB

S-BENZYL-GLUTATHIONE

Created:	1999-07-08
Last modified:	2011-06-04

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2 entries where GSB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	2
Bond Count	50
Aromatic Bond Count	6

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Chemical Component Summary
Name	S-BENZYL-GLUTATHIONE
Systematic Name (OpenEye OEToolkits)	(2S)-2-amino-5-[[(2R)-3-benzylsulfanyl-1-(carboxymethylamino)-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid
Formula	C₁₇ H₂₃ N₃ O₆ S
Molecular Weight	397.446
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSCc1ccccc1
SMILES	CACTVS	3.341	N[CH](CCC(=O)N[CH](CSCc1ccccc1)C(=O)NCC(O)=O)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical SMILES	CACTVS	3.341	N[C@@H](CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)NCC(O)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI	InChI	1.03	InChI=1S/C17H23N3O6S/c18-12(17(25)26)6-7-14(21)20-13(16(24)19-8-15(22)23)10-27-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10,18H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t12-,13-/m0/s1
InChIKey	InChI	1.03	XYJWEQWNNKNSFU-STQMWFEESA-N

Drug Info: DrugBank

DrugBank ID	DB03602
Name	S-benzylglutathione
Groups	experimental
Synonyms	S-benzyl-glutathione S-benzylglutathione
Categories	Amino Acids, Peptides, and Proteins Lactoylglutathione Lyase, antagonists & inhibitors Oligopeptides Peptides

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Lactoylglutathione lyase	MAEPQPPSGGLTDEAALSCCSDADPSTKDFLLQQTMLRVKDPKKSLDFYT...	unknown
Glutathione S-transferase A1	MAEKPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYL...	unknown
Glutathione S-transferase A1	MAEKPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYL...	unknown	ligand

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