BioLiP

PDB

BioLiP

PDB CCD ID:

K74

Number of entries in BioLiP:

Chemical formula:

C11 H9 Br4 N3 O S

InChI:

InChI=1S/C11H9Br4N3OS/c1-16-4(19)3-20-11-17-9-7(14)5(12)6(13)8(15)10(9)18(11)2/h3H2,1-2H3,(H,16,19)

InChIKey:

WQKFCQSISPMQST-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CNC(=O)CSc1nc2c(n1C)c(c(c(c2Br)Br)Br)Br
CACTVS 3.352	CNC(=O)CSc1nc2c(Br)c(Br)c(Br)c(Br)c2n1C

Name:

N-methyl-2-[(4,5,6,7-tetrabromo-1-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide

ZINC:

ZINC000058649844

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).