BioLiP

PDB

BioLiP

PDB CCD ID:

A1CW0

Number of entries in BioLiP:

Chemical formula:

C5 H3 Br Cl N O

InChI:

InChI=1S/C5H3BrClNO/c6-5-1-4(9)3(7)2-8-5/h1-2H,(H,8,9)

InChIKey:

CSRAUIQMWHYTRV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	ClC1=CNC(Br)=CC1=O
OpenEye OEToolkits 3.1.0.0	C1=C(NC=C(C1=O)Cl)Br
CACTVS 3.385	ClC1=CNC(=CC1=O)Br

Name:

2-bromo-5-chloropyridin-4(1H)-one

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).