BioLiP

PDB

BioLiP

PDB CCD ID:

7JL

Number of entries in BioLiP:

Chemical formula:

C8 H5 Br N2 O2

InChI:

InChI=1S/C8H5BrN2O2/c9-4-1-5-7(6(12)2-4)10-3-11-8(5)13/h1-3,12H,(H,10,11,13)

InChIKey:

AUPAGWVOMYPVRN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1c(cc(c2c1C(=O)NC=N2)O)Br
CACTVS 3.385	Oc1cc(Br)cc2C(=O)NC=Nc12

Name:

6-bromanyl-8-oxidanyl-3~{H}-quinazolin-4-one;
6-bromo-8-hydroxy-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).