TS4

GLUTATHIONYLSPERMIDINE DISULFIDE

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

Find Related PDB Entry
1 entries where TS4 is found as a standalone ligand

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	124
Chiral Atom Count	4
Bond Count	123
Aromatic Bond Count	0

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	GLUTATHIONYLSPERMIDINE DISULFIDE
Systematic Name (OpenEye OEToolkits)	(2R)-2-amino-5-[[(2R)-1-[[2-[3-(4-aminobutylamino)propylamino]-2-oxo-ethyl]amino]-3-[(2R)-3-[[2-[3-(4-aminobutylamino)propylamino]-2-oxo-ethyl]amino]-2-[[(4R)-4-amino-5-hydroxy-5-oxo-pentanoyl]amino]-3-oxo-propyl]disulfanyl-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid
Formula	C₃₄ H₆₆ N₁₂ O₁₀ S₂
Molecular Weight	867.092
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC(C(=O)NCC(=O)NCCCNCCCCN)CSSCC(C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CCC(C(=O)O)N)CCC(C(=O)O)N
SMILES	CACTVS	3.341	NCCCCNCCCNC(=O)CNC(=O)[CH](CSSC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CC[CH](N)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	C(CCNCCCNC(=O)CNC(=O)C(CSSCC(C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CCC(C(=O)O)N)NC(=O)CCC(C(=O)O)N)CN
Canonical SMILES	CACTVS	3.341	NCCCCNCCCNC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CC[C@@H](N)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C(CCNCCCNC(=O)CNC(=O)[C@H](CSSC[C@@H](C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CC[C@H](C(=O)O)N)NC(=O)CC[C@H](C(=O)O)N)CN
InChI	InChI	1.03	InChI=1S/C34H66N12O10S2/c35-11-1-3-13-39-15-5-17-41-29(49)19-43-31(51)25(45-27(47)9-7-23(37)33(53)54)21-57-58-22-26(46-28(48)10-8-24(38)34(55)56)32(52)44-20-30(50)42-18-6-16-40-14-4-2-12-36/h23-26,39-40H,1-22,35-38H2,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,45,47)(H,46,48)(H,53,54)(H,55,56)/t23-,24-,25+,26+/m1/s1
InChIKey	InChI	1.03	HCMZDPYSWPSKSP-XPGKHFPBSA-N

Drug Info: DrugBank

DrugBank ID	DB02553
Name	Glutathionylspermidine disulfide
Groups	experimental
Synonyms	Glutathionylspermidine disulfide

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Glutathione reductase, mitochondrial	MALLPRALSAGAGPSWRRAARAFRGFLLLLPEPAALTRALSRAMACRQEP...	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