BioLiP

PDB

BioLiP

PDB CCD ID:

A1CFJ

Number of entries in BioLiP:

Chemical formula:

C11 H8 Cl2 N2 O3 S

InChI:

InChI=1S/C11H8Cl2N2O3S/c12-7-3-1-4-8(13)10(7)15-11-9(19(16,17)18)5-2-6-14-11/h1-6H,(H,14,15)(H,16,17,18)

InChIKey:

WLGWVYUEDPSKLN-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=S(=O)(O)c1cccnc1Nc1c(Cl)cccc1Cl
OpenEye OEToolkits 3.1.0.0	c1cc(c(c(c1)Cl)Nc2c(cccn2)S(=O)(=O)O)Cl
CACTVS 3.385	O[S](=O)(=O)c1cccnc1Nc2c(Cl)cccc2Cl

Name:

2-(2,6-dichloroanilino)pyridine-3-sulfonic acid

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).