BioLiP

PDB

BioLiP

PDB CCD ID:

7HV

Number of entries in BioLiP:

Chemical formula:

C9 H11 Cl2 N O3 S

InChI:

InChI=1S/C9H11Cl2NO3S/c10-8-2-1-7(5-9(8)11)6-12-3-4-16(13,14)15/h1-2,5,12H,3-4,6H2,(H,13,14,15)

InChIKey:

MICQJBUMTVEPRD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(c(cc1CNCCS(=O)(=O)O)Cl)Cl
CACTVS 3.370	O[S](=O)(=O)CCNCc1ccc(Cl)c(Cl)c1
ACDLabs 12.01	Clc1ccc(cc1Cl)CNCCS(=O)(=O)O

Name:

2-[(3,4-dichlorobenzyl)amino]ethanesulfonic acid

ZINC:

ZINC000098208573

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).