BioLiP

PDB

BioLiP

PDB CCD ID:

EKB

Number of entries in BioLiP:

Chemical formula:

C18 H22 N4 O3

InChI:

InChI=1S/C18H22N4O3/c1-5-13-12(17(19)22-18(20)21-13)8-6-7-11-9-14(23-2)16(25-4)15(10-11)24-3/h9-10H,5,7H2,1-4H3,(H4,19,20,21,22)

InChIKey:

VPNXKXUNASBBLU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CCc1nc(N)nc(N)c1C#CCc2cc(OC)c(OC)c(OC)c2
OpenEye OEToolkits 1.7.0	CCc1c(c(nc(n1)N)N)C#CCc2cc(c(c(c2)OC)OC)OC
ACDLabs 11.02	n2c(c(C#CCc1cc(OC)c(OC)c(OC)c1)c(nc2N)N)CC

Name:

6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]pyrimidine-2,4-diamine

ChEMBL:

CHEMBL485959

ZINC:

ZINC000040423090

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).