BioLiP

PDB

BioLiP

PDB CCD ID:

28B

Number of entries in BioLiP:

Chemical formula:

C12 H8 N2 O2

InChI:

InChI=1S/C12H8N2O2/c13-6-8-2-1-3-9(4-8)10-5-11(15)12(16)14-7-10/h1-5,7,15H,(H,14,16)

InChIKey:

IRHCHFJUGCVFNF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)C2=CNC(=O)C(=C2)O)C#N
CACTVS 3.385	OC1=CC(=CNC1=O)c2cccc(c2)C#N
ACDLabs 12.01	O=C2C(O)=CC(c1cccc(C#N)c1)=CN2

Name:

3-(5-hydroxy-6-oxo-1,6-dihydropyridin-3-yl)benzonitrile

ZINC:

ZINC000095921365

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).