BioLiP

PDB

BioLiP

PDB CCD ID:

IJ4

Number of entries in BioLiP:

Chemical formula:

C10 H14 F N O3 S

InChI:

InChI=1S/C10H14FNO3S/c1-8-6-9(2-3-10(8)11)7-12-4-5-16(13,14)15/h2-3,6,12H,4-5,7H2,1H3,(H,13,14,15)

InChIKey:

FDPJRTHZQIQRJH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1cc(ccc1F)CNCCS(=O)(=O)O
CACTVS 3.370	Cc1cc(CNCC[S](O)(=O)=O)ccc1F
ACDLabs 12.01	Fc1ccc(cc1C)CNCCS(=O)(=O)O

Name:

2-[(4-fluoro-3-methylbenzyl)amino]ethanesulfonic acid

ZINC:

ZINC000083376862

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).