BioLiP

PDB

BioLiP

PDB CCD ID:

W6W

Number of entries in BioLiP:

Chemical formula:

C11 H15 Br N2 O

InChI:

InChI=1S/C11H15BrN2O/c1-14(7-6-11(13)15)8-9-4-2-3-5-10(9)12/h2-5H,6-8H2,1H3,(H2,13,15)

InChIKey:

MUUHBGHVBAJHCL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(CCC(N)=O)Cc1ccccc1Br
ACDLabs 12.01	Brc1ccccc1CN(C)CCC(N)=O
OpenEye OEToolkits 2.0.7	CN(CCC(=O)N)Cc1ccccc1Br

Name:

N~3~-[(2-bromophenyl)methyl]-N~3~-methyl-beta-alaninamide

ZINC:

ZINC000014242185

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).