BioLiP

PDB

BioLiP

PDB CCD ID:

OQ3

Number of entries in BioLiP:

Chemical formula:

C11 H12 Br N O2 S

InChI:

InChI=1S/C11H12BrNO2S/c1-13(2-3-16)11(15)9-4-8(7-14)5-10(12)6-9/h4-7,16H,2-3H2,1H3

InChIKey:

ICFMGGBKNVWXGF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CN(CCS)C(=O)c1cc(cc(c1)Br)C=O
CACTVS 3.385	CN(CCS)C(=O)c1cc(Br)cc(C=O)c1

Name:

3-bromanyl-5-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).