BioLiP

PDB

BioLiP

PDB CCD ID:

7JM

Number of entries in BioLiP:

Chemical formula:

C14 H11 N3 O2

InChI:

InChI=1S/C14H11N3O2/c1-8-10(3-2-4-15-8)9-5-11-13(12(18)6-9)16-7-17-14(11)19/h2-7,18H,1H3,(H,16,17,19)

InChIKey:

VPSVVKQCDRXIFW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ncccc1c2cc(O)c3N=CNC(=O)c3c2
OpenEye OEToolkits 2.0.6	Cc1c(cccn1)c2cc3c(c(c2)O)N=CNC3=O

Name:

6-(2-methylpyridin-3-yl)-8-oxidanyl-3~{H}-quinazolin-4-one;
8-hydroxy-6-(2-methylpyridin-3-yl)-3H-quinazolin-4-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).