BioLiP

PDB

BioLiP

PDB CCD ID:

W8K

Number of entries in BioLiP:

Chemical formula:

C9 H10 Br N O

InChI:

InChI=1S/C9H10BrNO/c1-7(12)11-6-8-3-2-4-9(10)5-8/h2-5H,6H2,1H3,(H,11,12)

InChIKey:

UVPIDNMBEZYIIU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)NCc1cccc(c1)Br
CACTVS 3.385	CC(=O)NCc1cccc(Br)c1
ACDLabs 12.01	Brc1cc(CNC(C)=O)ccc1

Name:

N-[(3-bromophenyl)methyl]acetamide

ZINC:

ZINC000012379539

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).