BioLiP

PDB

BioLiP

PDB CCD ID:

HI9

Number of entries in BioLiP:

Chemical formula:

C17 H23 N5 O3

InChI:

InChI=1S/C17H23N5O3/c1-2-13-14(15(18)22-17(19)21-13)24-10-5-11-25-16-12(7-4-9-23)6-3-8-20-16/h3-4,6-8,23H,2,5,9-11H2,1H3,(H4,18,19,21,22)

InChIKey:

HAFZUGBMKBVAHI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1nc(N)nc(N)c1OCCCOc2ncccc2/C=C/CO
CACTVS 3.385	CCc1nc(N)nc(N)c1OCCCOc2ncccc2C=CCO
ACDLabs 12.01	CCc1nc(N)nc(N)c1OCCCOc1ncccc1\C=C\CO
OpenEye OEToolkits 2.0.7	CCc1c(c(nc(n1)N)N)OCCCOc2c(cccn2)/C=C/CO
OpenEye OEToolkits 2.0.7	CCc1c(c(nc(n1)N)N)OCCCOc2c(cccn2)C=CCO

Name:

(2E)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}pyridin-3-yl)prop-2-en-1-ol

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).