BioLiP

PDB

BioLiP

PDB CCD ID:

W36

Number of entries in BioLiP:

Chemical formula:

C9 H13 F N2 O2 S

InChI:

InChI=1S/C9H13FN2O2S/c1-7-2-3-8(6-9(7)10)12-15(13,14)5-4-11/h2-3,6,12H,4-5,11H2,1H3

InChIKey:

OCSCDNBRMDMHFR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(Nc1ccc(C)c(F)c1)CCN
CACTVS 3.385	Cc1ccc(N[S](=O)(=O)CCN)cc1F
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1F)NS(=O)(=O)CCN

Name:

2-amino-N-(3-fluoro-4-methylphenyl)ethane-1-sulfonamide

ZINC:

ZINC000022164121

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).