BioLiP

PDB

BioLiP

PDB CCD ID:

A1A50

Number of entries in BioLiP:

Chemical formula:

C15 H15 N3 O2 S2

InChI:

InChI=1S/C15H15N3O2S2/c1-10-4-3-5-11-8-14(21-15(10)11)22(19,20)18-12-6-7-13(16-2)17-9-12/h3-9,18H,1-2H3,(H,16,17)

InChIKey:

YGNNZSHHLLSWRD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNc1ccc(N[S](=O)(=O)c2sc3c(C)cccc3c2)cn1
ACDLabs 14.52	CNc1ccc(cn1)NS(=O)(=O)c1cc2cccc(C)c2s1
OpenEye OEToolkits 3.1.0.0	Cc1cccc2c1sc(c2)S(=O)(=O)Nc3ccc(nc3)NC

Name:

7-methyl-N-[6-(methylamino)pyridin-3-yl]-1-benzothiophene-2-sulfonamide

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).