HST

4-CARBOXY-5-(1-PENTYL)HEXYLSULFANYL-1,2,3-TRIAZOLE

Created:	2001-01-24
Last modified:	2011-06-04

Find Related PDB Entry
1 entries where HST 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	45
Chiral Atom Count	0
Bond Count	45
Aromatic Bond Count	5

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-CARBOXY-5-(1-PENTYL)HEXYLSULFANYL-1,2,3-TRIAZOLE
Systematic Name (OpenEye OEToolkits)	5-undecan-6-ylsulfanyl-1H-1,2,3-triazole-4-carboxylic acid
Formula	C₁₄ H₂₅ N₃ O₂ S
Molecular Weight	299.432
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c1nnnc1SC(CCCCC)CCCCC
SMILES	CACTVS	3.341	CCCCCC(CCCCC)Sc1[nH]nnc1C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	CCCCCC(CCCCC)Sc1c(nn[nH]1)C(=O)O
Canonical SMILES	CACTVS	3.341	CCCCCC(CCCCC)Sc1[nH]nnc1C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCCCCC(CCCCC)Sc1c(nn[nH]1)C(=O)O
InChI	InChI	1.03	InChI=1S/C14H25N3O2S/c1-3-5-7-9-11(10-8-6-4-2)20-13-12(14(18)19)15-17-16-13/h11H,3-10H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKey	InChI	1.03	GROSWUGUHPUYIU-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB04374
Name	4-Carboxy-5-(1-Pentyl)Hexylsulfanyl-1,2,3-Triazole
Groups	experimental
Synonyms	4-Carboxy-5-(1-Pentyl)Hexylsulfanyl-1,2,3-Triazole

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