BioLiP

PDB

BioLiP

PDB CCD ID:

8OT

Number of entries in BioLiP:

Chemical formula:

C20 H18 N4 S

InChI:

InChI=1S/C20H18N4S/c21-15-8-9-17-18(13-15)23-19(14-5-2-1-3-6-14)24-20(17)22-11-10-16-7-4-12-25-16/h1-9,12-13H,10-11,21H2,(H,22,23,24)

InChIKey:

OZXWSHPJYWULML-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ccc2c(NCCc3sccc3)nc(nc2c1)c4ccccc4
OpenEye OEToolkits 2.0.6	c1ccc(cc1)c2nc3cc(ccc3c(n2)NCCc4cccs4)N

Name:

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