BioLiP

PDB

BioLiP

PDB CCD ID:

MFY

Number of entries in BioLiP:

Chemical formula:

C9 H12 Cl N O3 S

InChI:

InChI=1S/C9H12ClNO3S/c10-9-3-1-8(2-4-9)7-11-5-6-15(12,13)14/h1-4,11H,5-7H2,(H,12,13,14)

InChIKey:

LPASPBAPDABFEL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	O[S](=O)(=O)CCNCc1ccc(Cl)cc1
ACDLabs 12.01	Clc1ccc(cc1)CNCCS(=O)(=O)O
OpenEye OEToolkits 1.7.6	c1cc(ccc1CNCCS(=O)(=O)O)Cl

Name:

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

ZINC:

ZINC000083381965

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).