BioLiP

PDB

BioLiP

PDB CCD ID:

D53

Number of entries in BioLiP:

Chemical formula:

C9 H13 N O3 S

InChI:

InChI=1S/C9H13NO3S/c11-14(12,13)7-6-10-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,11,12,13)

InChIKey:

DRWVGXPRVWLEPQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	O[S](=O)(=O)CCNCc1ccccc1
OpenEye OEToolkits 1.7.6	c1ccc(cc1)CNCCS(=O)(=O)O
ACDLabs 12.01	O=S(=O)(O)CCNCc1ccccc1

Name:

2-(benzylamino)ethanesulfonic acid

ZINC:

ZINC000039382629

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).