BioLiP

PDB

BioLiP

PDB CCD ID:

8OH

Number of entries in BioLiP:

Chemical formula:

C19 H16 N4 S

InChI:

InChI=1S/C19H16N4S/c20-14-8-9-16-17(11-14)22-18(13-5-2-1-3-6-13)23-19(16)21-12-15-7-4-10-24-15/h1-11H,12,20H2,(H,21,22,23)

InChIKey:

XJFBKOHIJPRDGC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)c2nc3cc(ccc3c(n2)NCc4cccs4)N
CACTVS 3.385	Nc1ccc2c(NCc3sccc3)nc(nc2c1)c4ccccc4

Name:

2-phenyl-~{N}4-(thiophen-2-ylmethyl)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).