BioLiP

PDB

BioLiP

PDB CCD ID:

R6O

Number of entries in BioLiP:

Chemical formula:

C6 H3 Br N2 O2

InChI:

InChI=1S/C6H3BrN2O2/c7-5-1-4(10)6(11)3(2-8)9-5/h1,11H,(H,9,10)

InChIKey:

KEYHJKGQZKFPDL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	OC1=C(C#N)NC(Br)=CC1=O
CACTVS 3.385	OC1=C(NC(=CC1=O)Br)C#N
OpenEye OEToolkits 2.0.7	C1=C(NC(=C(C1=O)O)C#N)Br

Name:

6-bromo-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carbonitrile

ChEMBL:

CHEMBL5289890

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).