BioLiP

PDB

BioLiP

PDB CCD ID:

V86

Number of entries in BioLiP:

Chemical formula:

C9 H10 Br N O

InChI:

InChI=1S/C9H10BrNO/c1-2-11-9(12)7-5-3-4-6-8(7)10/h3-6H,2H2,1H3,(H,11,12)

InChIKey:

DWCBZUWYUAIEEP-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(NCC)c1ccccc1Br
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CCNC(=O)c1ccccc1Br

Name:

2-bromo-N-ethylbenzamide

ZINC:

ZINC000005456608

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).