BioLiP

PDB

BioLiP

PDB CCD ID:

HXN

Number of entries in BioLiP:

Chemical formula:

C18 H25 Br N6

InChI:

InChI=1S/C18H25BrN6/c1-23(2)10-6-12-25(4)18-21-16-8-7-14(19)13-15(16)17(22-18)24(3)11-5-9-20/h7-8,13H,5-6,10-12H2,1-4H3

InChIKey:

YQHWFKUKSRPCIG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)CCCN(C)c1nc2ccc(Br)cc2c(n1)N(C)CCC#N
OpenEye OEToolkits 2.0.6	CN(C)CCCN(C)c1nc2ccc(cc2c(n1)N(C)CCC#N)Br

Name:

3-[[6-bromanyl-2-[3-(dimethylamino)propyl-methyl-amino]quinazolin-4-yl]-methyl-amino]propanenitrile

ChEMBL:

CHEMBL4636212

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).