GTB

S-(P-NITROBENZYL)GLUTATHIONE

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

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13 entries where GTB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	2
Bond Count	52
Aromatic Bond Count	6

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Chemical Component Summary
Name	S-(P-NITROBENZYL)GLUTATHIONE
Systematic Name (OpenEye OEToolkits)	(2S)-2-azanyl-5-[[(2R)-1-(carboxymethylamino)-3-[(4-nitrophenyl)methylsulfanyl]-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid
Formula	C₁₇ H₂₂ N₄ O₈ S
Molecular Weight	442.444
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=[N+]([O-])c1ccc(cc1)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
SMILES	CACTVS	3.370	N[CH](CCC(=O)N[CH](CSCc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)[N+](=O)[O-]
Canonical SMILES	CACTVS	3.370	N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-]
InChI	InChI	1.03	InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1
InChIKey	InChI	1.03	OAWORKDPTSAMBZ-STQMWFEESA-N

Drug Info: DrugBank

DrugBank ID	DB03686
Name	S-(4-nitrobenzyl)glutathione
Groups	experimental
Synonyms	S-(4-nitrobenzyl)glutathione S-(p-nitrobenzyl)glutathione
Categories	Amino Acids, Peptides, and Proteins Oligopeptides Peptides
CAS number	6803-19-6

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Glutathione S-transferase P	MPPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLY...	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