BioLiP

PDB

BioLiP

PDB CCD ID:

41D

Number of entries in BioLiP:

Chemical formula:

C10 H15 N O4 S

InChI:

InChI=1S/C10H15NO4S/c12-8-5-10-4-1-2-6-11(10)7-3-9-16(13,14)15/h1-2,4,6,12H,3,5,7-9H2

InChIKey:

CBHRQLPSLPQVAZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc[n+](c(c1)CCO)CCCS(=O)(=O)[O-]
CACTVS 3.385	OCCc1cccc[n+]1CCC[S]([O-])(=O)=O
ACDLabs 12.01	[O-]S(=O)(=O)CCC[n+]1ccccc1CCO

Name:

3-[2-(2-hydroxyethyl)pyridinium-1-yl]propane-1-sulfonate

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).