BioLiP

PDB

BioLiP

PDB CCD ID:

MXA

Number of entries in BioLiP:

Chemical formula:

C17 H19 N5 O2

InChI:

InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)

InChIKey:

VJXSSYDSOJBUAV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	n1cc(c(c2c1nc(nc2N)N)C)Cc3cc(OC)ccc3OC
CACTVS 3.341	COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
OpenEye OEToolkits 1.5.0	Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3OC)OC

Name:

6-(2,5-DIMETHOXY-BENZYL)-5-METHYL-PYRIDO[2,3-D]PYRIMIDINE-2,4-DIAMINE

ChEMBL:

CHEMBL7492

DrugBank:

DB03695

ZINC:

ZINC000000000640

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).