OSS

6-(HYDROXYETHYLDITHIO)-8-(AMINOMETHYLTHIO)OCTANOIC ACID

Created:	1999-07-08
Last modified:	2024-09-27

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	1
Bond Count	40
Aromatic Bond Count	0

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Chemical Component Summary
Name	6-(HYDROXYETHYLDITHIO)-8-(AMINOMETHYLTHIO)OCTANOIC ACID
Systematic Name (OpenEye OEToolkits)	(6S)-8-(aminomethylsulfanyl)-6-(2-hydroxyethyldisulfanyl)octanoic acid
Formula	C₁₁ H₂₃ N O₃ S₃
Molecular Weight	313.5
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)CCCCC(SSCCO)CCSCN
SMILES	CACTVS	3.341	NCSCC[CH](CCCCC(O)=O)SSCCO
SMILES	OpenEye OEToolkits	1.5.0	C(CCC(=O)O)CC(CCSCN)SSCCO
Canonical SMILES	CACTVS	3.341	NCSCC[C@H](CCCCC(O)=O)SSCCO
Canonical SMILES	OpenEye OEToolkits	1.5.0	C(CCC(=O)O)C[C@@H](CCSCN)SSCCO
InChI	InChI	1.03	InChI=1S/C11H23NO3S3/c12-9-16-7-5-10(18-17-8-6-13)3-1-2-4-11(14)15/h10,13H,1-9,12H2,(H,14,15)/t10-/m0/s1
InChIKey	InChI	1.03	BFRWEULQQALYNZ-JTQLQIEISA-N

Drug Info: DrugBank

DrugBank ID	DB03187
Name	6-(Hydroxyethyldithio)-8-(Aminomethylthio)Octanoic Acid
Groups	experimental
Synonyms	6-(Hydroxyethyldithio)-8-(Aminomethylthio)Octanoic Acid

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Glycine cleavage system H protein, mitochondrial	MALRVVRSVRALLCTLRAVPSPAAPCPPRPWQLGVGAVRTLRTGPALLSV...	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