BioLiP

PDB

BioLiP

PDB CCD ID:

A1ABC

Number of entries in BioLiP:

Chemical formula:

C10 H13 N O2 S

InChI:

InChI=1S/C10H13NO2S/c1-14(12,13)11-8-4-6-9-5-2-3-7-10(9)11/h2-3,5,7H,4,6,8H2,1H3

InChIKey:

ZOPZYWPRKRGGTC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CS(=O)(=O)N1CCCc2ccccc21
CACTVS 3.385	C[S](=O)(=O)N1CCCc2ccccc12
OpenEye OEToolkits 2.0.7	CS(=O)(=O)N1CCCc2c1cccc2

Name:

1-(methanesulfonyl)-1,2,3,4-tetrahydroquinoline

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).