BioLiP

PDB

BioLiP

PDB CCD ID:

IJ2

Number of entries in BioLiP:

Chemical formula:

C7 H11 N O4 S

InChI:

InChI=1S/C7H11NO4S/c9-13(10,11)5-3-8-6-7-2-1-4-12-7/h1-2,4,8H,3,5-6H2,(H,9,10,11)

InChIKey:

HKTRCFGIKAIPHE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	O[S](=O)(=O)CCNCc1occc1
ACDLabs 12.01	O=S(=O)(O)CCNCc1occc1
OpenEye OEToolkits 1.7.6	c1cc(oc1)CNCCS(=O)(=O)O

Name:

2-[(furan-2-ylmethyl)amino]ethanesulfonic acid

ZINC:

ZINC000083344379

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).