BioLiP

PDB

BioLiP

PDB CCD ID:

U8N

Number of entries in BioLiP:

Chemical formula:

C9 H7 N O2

InChI:

InChI=1S/C9H7NO2/c11-8-5-10-9(12)7-4-2-1-3-6(7)8/h1-5,11H,(H,10,12)

InChIKey:

KOJRWXLHYKLCFJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(=CNC2=O)O
CACTVS 3.385	OC1=CNC(=O)c2ccccc12

Name:

4-oxidanyl-2~{H}-isoquinolin-1-one

ZINC:

ZINC000100038324

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).