BioLiP

PDB

BioLiP

PDB CCD ID:

WKV

Number of entries in BioLiP:

Chemical formula:

C10 H12 Br N O2

InChI:

InChI=1S/C10H12BrNO2/c1-7(13)12-6-8-5-9(11)3-4-10(8)14-2/h3-5H,6H2,1-2H3,(H,12,13)

InChIKey:

XPAXEIBSVZPJBZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(Br)cc1CNC(C)=O
OpenEye OEToolkits 2.0.7	CC(=O)NCc1cc(ccc1OC)Br
ACDLabs 12.01	C(c1c(OC)ccc(c1)Br)NC(=O)C

Name:

N-[(5-bromo-2-methoxyphenyl)methyl]acetamide

ZINC:

ZINC000058217551

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).