BioLiP

PDB

BioLiP

PDB CCD ID:

0H9

Number of entries in BioLiP:

Chemical formula:

C10 H15 N O4 S

InChI:

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

InChIKey:

AYTRHBSMOPVTHD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	COc1ccc(cc1)CNCCS(=O)(=O)O
CACTVS 3.370	COc1ccc(CNCC[S](O)(=O)=O)cc1
ACDLabs 12.01	O=S(=O)(O)CCNCc1ccc(OC)cc1

Name:

2-[(4-methoxybenzyl)amino]ethanesulfonic acid

ZINC:

ZINC000083374114

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).