2RD

5-(dodecylthio)-1H-1,2,3-triazole-4-carboxylic acid

Created:	2007-10-08
Last modified:	2020-06-05

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1 entries where 2RD is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	5

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Chemical Component Summary
Name	5-(dodecylthio)-1H-1,2,3-triazole-4-carboxylic acid
Synonyms	4-carboxy-5-dodecylsulfanyl-1,2,3-triazole
Systematic Name (OpenEye OEToolkits)	5-dodecylsulfanyl-1H-1,2,3-triazole-4-carboxylic acid
Formula	C₁₅ H₂₇ N₃ O₂ S
Molecular Weight	313.459
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c1nnnc1SCCCCCCCCCCCC
SMILES	CACTVS	3.341	CCCCCCCCCCCCSc1[nH]nnc1C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCSc1c(nn[nH]1)C(=O)O
Canonical SMILES	CACTVS	3.341	CCCCCCCCCCCCSc1[nH]nnc1C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCSc1c(nn[nH]1)C(=O)O
InChI	InChI	1.03	InChI=1S/C15H27N3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-21-14-13(15(19)20)16-18-17-14/h2-12H2,1H3,(H,19,20)(H,16,17,18)
InChIKey	InChI	1.03	IEZPFPQAXAREGM-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB06979
Name	5-(dodecylthio)-1H-1,2,3-triazole-4-carboxylic acid
Groups	experimental
Synonyms	5-(dodecylthio)-1H-1,2,3-triazole-4-carboxylic acid

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Hydroxyacid oxidase 1	MLPRLICINDYEQHAKSVLPKSIYDYYRSGANDEETLADNIAAFSRWKLY...	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