HS8

3-(1-sulfo-1H-imidazol-3-ium-4-yl)-L-alanine

Created:	2008-11-13
Last modified:	2024-09-27

Find Related PDB Entry
5 entries where HS8 is found in a polymer sequence

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	1
Atom Count	25
Chiral Atom Count	1
Bond Count	25
Aromatic Bond Count	5

2D diagram of HS8

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	3-(1-sulfo-1H-imidazol-3-ium-4-yl)-L-alanine
Systematic Name (OpenEye OEToolkits)	(2S)-2-amino-3-(1-sulfoimidazol-3-ium-4-yl)propanoic acid
Formula	C₆ H₁₀ N₃ O₅ S
Molecular Weight	236.226
Type	L-PEPTIDE LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(O)n1cc([nH+]c1)CC(C(=O)O)N
SMILES	CACTVS	3.341	N[CH](Cc1cn(c[nH+]1)[S](O)(=O)=O)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	c1c([nH+]cn1S(=O)(=O)O)CC(C(=O)O)N
Canonical SMILES	CACTVS	3.341	N[C@@H](Cc1cn(c[nH+]1)[S](O)(=O)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1c([nH+]cn1S(=O)(=O)O)C[C@@H](C(=O)O)N
InChI	InChI	1.03	InChI=1S/C6H9N3O5S/c7-5(6(10)11)1-4-2-9(3-8-4)15(12,13)14/h2-3,5H,1,7H2,(H,10,11)(H,12,13,14)/p+1/t5-/m0/s1
InChIKey	InChI	1.03	ZAZULAQGGKFKSM-YFKPBYRVSA-O

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.