BioLiP

PDB

BioLiP

PDB CCD ID:

TKO

Number of entries in BioLiP:

Chemical formula:

C12 H8 Br N3 O

InChI:

InChI=1S/C12H8BrN3O/c13-7-3-4-9-8(6-7)11(16-12(14)15-9)10-2-1-5-17-10/h1-6H,(H2,14,15,16)

InChIKey:

XDIROSBRBKJBMH-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Brc1cc2c(nc(N)nc2cc1)c1ccco1
OpenEye OEToolkits 2.0.7	c1cc(oc1)c2c3cc(ccc3nc(n2)N)Br
CACTVS 3.385	Nc1nc2ccc(Br)cc2c(n1)c3occc3

Name:

(4M)-6-bromo-4-(furan-2-yl)quinazolin-2-amine

ChEMBL:

CHEMBL5206530

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).