BioLiP

PDB

BioLiP

PDB CCD ID:

A1AQU

Number of entries in BioLiP:

Chemical formula:

C9 H12 N2 O2 S2

InChI:

InChI=1S/C9H12N2O2S2/c1-15(12,13)11-9-4-2-8(3-5-9)6-10-7-14/h2-5,7,11H,6H2,1H3,(H,10,14)

InChIKey:

UYZBHSQAOCSARR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[S](=O)(=O)Nc1ccc(CNC=S)cc1
OpenEye OEToolkits 2.0.7	CS(=O)(=O)Nc1ccc(cc1)CNC=S
ACDLabs 12.01	O=S(C)(=O)Nc1ccc(cc1)CNC=S

Name:

N-{[4-(methanesulfonamido)phenyl]methyl}methanethioamide;
N-(4-(isothiocyanatomethyl)phenyl)methanesulfonamide bound form

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).