BioLiP

PDB

BioLiP

PDB CCD ID:

NB6

Number of entries in BioLiP:

Chemical formula:

C14 H13 Br N2 O

InChI:

InChI=1S/C14H13BrN2O/c1-10-5-6-16-9-13(10)17-14(18)8-11-3-2-4-12(15)7-11/h2-7,9H,8H2,1H3,(H,17,18)

InChIKey:

ZTLMWKAKNVXEJW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)Cc2cccc(c2)Br
CACTVS 3.385	Cc1ccncc1NC(=O)Cc2cccc(Br)c2
ACDLabs 12.01	O=C(Nc1cnccc1C)Cc1cccc(Br)c1

Name:

2-(3-bromophenyl)-N-(4-methylpyridin-3-yl)acetamide

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).