BioLiP

PDB

BioLiP

PDB CCD ID:

COQ

Number of entries in BioLiP:

Chemical formula:

C17 H20 N6 O2

InChI:

InChI=1S/C17H20N6O2/c1-23(9-10-4-12(24-2)7-13(5-10)25-3)11-6-14-15(18)21-17(19)22-16(14)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)

InChIKey:

XWCCXDBXMCTZPW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	n1cc(cc2c1nc(nc2N)N)N(Cc3cc(OC)cc(OC)c3)C
CACTVS 3.341	COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1
OpenEye OEToolkits 1.5.0	CN(Cc1cc(cc(c1)OC)OC)c2cc3c(nc(nc3nc2)N)N

Name:

2,4-DIAMINO-6-[N-(3',5'-DIMETHOXYBENZYL)-N-METHYLAMINO]PYRIDO[2,3-D]PYRIMIDINE

ChEMBL:

CHEMBL36245

DrugBank:

DB03987

ZINC:

ZINC000002047758

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).