BioLiP

PDB

BioLiP

PDB CCD ID:

V1H

Number of entries in BioLiP:

Chemical formula:

C11 H15 N O3 S

InChI:

InChI=1S/C11H15NO3S/c1-9-3-5-11(6-4-9)16(13,14)12-7-10(8-12)15-2/h3-6,10H,7-8H2,1-2H3

InChIKey:

FVWRQPKSKSFJCP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC1CN(C1)[S](=O)(=O)c2ccc(C)cc2
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)S(=O)(=O)N2CC(C2)OC

Name:

3-methoxy-1-(4-methylphenyl)sulfonyl-azetidine

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).