BioLiP

PDB

BioLiP

PDB CCD ID:

8FR

Number of entries in BioLiP:

Chemical formula:

C17 H20 Cl N7

InChI:

InChI=1S/C17H20ClN7/c1-24-9-15(20-10-24)22-16-13-8-11(18)2-3-14(13)21-17(23-16)25-6-4-12(19)5-7-25/h2-3,8-10,12H,4-7,19H2,1H3,(H,21,22,23)

InChIKey:

FFRWUFYTZPMLTK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cnc(Nc2nc(nc3ccc(Cl)cc23)N4CCC(N)CC4)c1
OpenEye OEToolkits 2.0.6	Cn1cc(nc1)Nc2c3cc(ccc3nc(n2)N4CCC(CC4)N)Cl

Name:

2-(4-azanylpiperidin-1-yl)-6-chloranyl-N-(1-methylimidazol-4-yl)quinazolin-4-amine

ChEMBL:

CHEMBL4084054

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).