BioLiP

PDB

BioLiP

PDB CCD ID:

MWP

Number of entries in BioLiP:

Chemical formula:

C8 H7 N O2 S

InChI:

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

InChIKey:

KRUCRVZSHWOMHC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S2(=O)c1cc(ccc1C=C2)N
OpenEye OEToolkits 1.7.6	c1cc2c(cc1N)S(=O)(=O)C=C2
CACTVS 3.370	Nc1ccc2C=C[S](=O)(=O)c2c1

Name:

1-benzothiophen-6-amine 1,1-dioxide;
6-amino-benzothiophene-1,1-dione

ZINC:

ZINC000000162015

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).