BioLiP

PDB

BioLiP

PDB CCD ID:

LC1

Number of entries in BioLiP:

Chemical formula:

C10 H8 N4 O2 S2

InChI:

InChI=1S/C10H8N4O2S2/c11-18(15,16)6-1-2-7-8(3-6)14-10(13-7)9-4-17-5-12-9/h1-5H,(H,13,14)(H2,11,15,16)

InChIKey:

KGMVTZZDGKDTEU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=S(=O)(N)c3ccc2c(nc(c1ncsc1)n2)c3
OpenEye OEToolkits 1.5.0	c1cc2c(cc1S(=O)(=O)N)nc([nH]2)c3cscn3
CACTVS 3.341	N[S](=O)(=O)c1ccc2[nH]c(nc2c1)c3cscn3

Name:

2-(1,3-thiazol-4-yl)-1H-benzimidazole-5-sulfonamide

ChEMBL:

CHEMBL455271

DrugBank:

DB08083

ZINC:

ZINC000039716428

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).