BioLiP

PDB

BioLiP

PDB CCD ID:

N22

Number of entries in BioLiP:

Chemical formula:

C17 H20 N4 O2

InChI:

InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)

InChIKey:

NNFDQABYXZBKRK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCc1nc(N)nc(N)c1C#CCc2cc(OC)ccc2OC
ACDLabs 10.04	n2c(c(C#CCc1cc(OC)ccc1OC)c(nc2N)N)CC
OpenEye OEToolkits 1.5.0	CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC

Name:

5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine

ChEMBL:

CHEMBL485961

DrugBank:

DB08234

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).