BioLiP

PDB

BioLiP

PDB CCD ID:

D8I

Number of entries in BioLiP:

Chemical formula:

C10 H15 N O4 S

InChI:

InChI=1S/C10H15NO4S/c1-15-10-4-2-3-9(7-10)8-11-5-6-16(12,13)14/h2-4,7,11H,5-6,8H2,1H3,(H,12,13,14)

InChIKey:

VKBJFTQAAOJIEB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	COc1cccc(c1)CNCCS(=O)(=O)O
CACTVS 3.370	COc1cccc(CNCC[S](O)(=O)=O)c1
ACDLabs 12.01	O=S(=O)(O)CCNCc1cc(OC)ccc1

Name:

2-[(3-methoxybenzyl)amino]ethanesulfonic acid

ZINC:

ZINC000083374113

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).