BioLiP

PDB

BioLiP

PDB CCD ID:

TJV

Number of entries in BioLiP:

Chemical formula:

C8 H7 N O2 S

InChI:

InChI=1S/C8H7NO2S/c9-8(12)5-1-2-6-7(3-5)11-4-10-6/h1-3H,4H2,(H2,9,12)

InChIKey:

YHXXBQMLJHUUJU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1C(=S)N)OCO2
CACTVS 3.385	NC(=S)c1ccc2OCOc2c1
ACDLabs 12.01	c2c1OCOc1ccc2C(N)=S

Name:

1,3-benzodioxole-5-carbothioamide

ZINC:

ZINC000000158467

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).