BioLiP

PDB

BioLiP

PDB CCD ID:

4JV

Number of entries in BioLiP:

Chemical formula:

C16 H16 N4 O

InChI:

InChI=1S/C16H16N4O/c1-10-5-7-11(8-6-10)9-21-13-4-2-3-12-14(13)15(17)20-16(18)19-12/h2-8H,9H2,1H3,(H4,17,18,19,20)

InChIKey:

XITJNLVILSJJHU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1ccc(cc1)COc2cccc3c2c(nc(n3)N)N
ACDLabs 12.01	c1cc(c2c(N)nc(N)nc2c1)OCc3ccc(cc3)C
CACTVS 3.385	Cc1ccc(COc2cccc3nc(N)nc(N)c23)cc1

Name:

5-[(4-methylbenzyl)oxy]quinazoline-2,4-diamine

ChEMBL:

CHEMBL251257

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).