BioLiP

PDB

BioLiP

PDB CCD ID:

BW1

Number of entries in BioLiP:

Chemical formula:

C23 H22 N4 O

InChI:

InChI=1S/C23H22N4O/c24-18-8-9-20-21(12-18)26-22(17-4-2-1-3-5-17)27-23(20)25-13-19-11-16(14-28-19)10-15-6-7-15/h1-5,8-9,11-12,14-15H,6-7,10,13,24H2,(H,25,26,27)

InChIKey:

HXYMFZXSIIYFTR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)c2nc3cc(ccc3c(n2)NCc4cc(co4)CC5CC5)N
CACTVS 3.385	Nc1ccc2c(NCc3occ(CC4CC4)c3)nc(nc2c1)c5ccccc5

Name:

~{N}4-[[4-(cyclopropylmethyl)furan-2-yl]methyl]-2-phenyl-quinazoline-4,7-diamine

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).