BioLiP

PDB

BioLiP

PDB CCD ID:

GWL

Number of entries in BioLiP:

Chemical formula:

C18 H25 N5 O3

InChI:

InChI=1S/C18H25N5O3/c1-2-13-16(17(20)23-18(21)22-13)26-11-5-10-25-14-7-4-3-6-12(14)8-9-15(19)24/h3-4,6-7H,2,5,8-11H2,1H3,(H2,19,24)(H4,20,21,22,23)

InChIKey:

GJKARHOPAGGITP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(=O)N
CACTVS 3.385	CCc1nc(N)nc(N)c1OCCCOc2ccccc2CCC(N)=O
ACDLabs 12.01	CCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(N)=O

Name:

3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanamide

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).