BioLiP

PDB

BioLiP

PDB CCD ID:

QL9

Number of entries in BioLiP:

Chemical formula:

C11 H12 Br N O2 S

InChI:

InChI=1S/C11H12BrNO2S/c1-13(4-5-16)11(15)8-2-3-9(7-14)10(12)6-8/h2-3,6-7,16H,4-5H2,1H3

InChIKey:

YFMWQGAVWWMYCW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CN(CCS)C(=O)c1ccc(c(c1)Br)C=O
CACTVS 3.385	CN(CCS)C(=O)c1ccc(C=O)c(Br)c1

Name:

3-bromanyl-4-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide

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).