BioLiP

PDB

BioLiP

PDB CCD ID:

LL9

Number of entries in BioLiP:

Chemical formula:

C10 H14 Cl N O4 S

InChI:

InChI=1S/C10H14ClNO4S/c1-16-10-3-2-8(6-9(10)11)7-12-4-5-17(13,14)15/h2-3,6,12H,4-5,7H2,1H3,(H,13,14,15)

InChIKey:

BLSMHIDLTUGMQS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1cc(ccc1OC)CNCCS(=O)(=O)O
OpenEye OEToolkits 1.7.6	COc1ccc(cc1Cl)CNCCS(=O)(=O)O
CACTVS 3.370	COc1ccc(CNCC[S](O)(=O)=O)cc1Cl

Name:

2-[(3-chloro-4-methoxybenzyl)amino]ethanesulfonic acid

ZINC:

ZINC000098209117

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).