THT

TRANS-2-HEXADECENOYL-(N-ACETYL-CYSTEAMINE)-THIOESTER

Created:	1999-07-19
Last modified:	2020-06-05

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1 entries where THT is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	63
Chiral Atom Count	0
Bond Count	62
Aromatic Bond Count	0

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Chemical Component Summary
Name	TRANS-2-HEXADECENOYL-(N-ACETYL-CYSTEAMINE)-THIOESTER
Synonyms	C16-FATTY-ACYL-SUBSTRATE-MIMIC
Systematic Name (OpenEye OEToolkits)	S-(2-acetamidoethyl) hexadecanethioate
Formula	C₂₀ H₃₉ N O₂ S
Molecular Weight	357.594
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(SCCNC(=O)C)CCCCCCCCCCCCCCC
SMILES	CACTVS	3.341	CCCCCCCCCCCCCCCC(=O)SCCNC(C)=O
SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCCCCC(=O)SCCNC(=O)C
Canonical SMILES	CACTVS	3.341	CCCCCCCCCCCCCCCC(=O)SCCNC(C)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCCCCC(=O)SCCNC(=O)C
InChI	InChI	1.03	InChI=1S/C20H39NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-17-21-19(2)22/h3-18H2,1-2H3,(H,21,22)
InChIKey	InChI	1.03	GDVZALUOXPTSHD-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB02990
Name	S-(2-Acetamidoethyl) hexadecanethioate
Groups	experimental
Synonyms	S-(2-Acetamidoethyl) hexadecanethioate C16-fatty-acyl-substrate-mimic S-palmitoyl-N-acetylcysteamine

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Enoyl-[acyl-carrier-protein] reductase [NADH]	MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRI...	unknown	inhibitor

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