BioLiP

PDB

BioLiP

PDB CCD ID:

JAT

Number of entries in BioLiP:

Chemical formula:

C8 H11 N O3 S

InChI:

InChI=1S/C8H11NO3S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)

InChIKey:

RYBFWJVHZIKGQJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCCc1ccc(cc1)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1CCN)S(=O)(=O)O

Name:

4-(2-azanylethyl)benzenesulfonic acid

ZINC:

ZINC000006535543

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).