BioLiP

PDB

BioLiP

PDB CCD ID:

MUJ

Number of entries in BioLiP:

Chemical formula:

C20 H22 N4 O3

InChI:

InChI=1S/C20H22N4O3/c1-25-16-6-3-13(4-7-16)12-27-17-8-5-14(10-18(17)26-2)9-15-11-23-20(22)24-19(15)21/h3-8,10-11H,9,12H2,1-2H3,(H4,21,22,23,24)

InChIKey:

MYQAUKPBNJWPIE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	COc1ccc(cc1)COc2ccc(cc2OC)Cc3cnc(nc3N)N
CACTVS 3.385	COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
ACDLabs 12.01	n1c(N)c(cnc1N)Cc3ccc(OCc2ccc(OC)cc2)c(OC)c3

Name:

5-{3-methoxy-4-[(4-methoxybenzyl)oxy]benzyl}pyrimidine-2,4-diamine

ChEMBL:

CHEMBL261849

ZINC:

ZINC000013985942

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).