BioLiP

PDB

BioLiP

PDB CCD ID:

XK8

Number of entries in BioLiP:

Chemical formula:

C20 H28 N4 O5

InChI:

InChI=1S/C20H28N4O5/c21-19-18(15(7-3-4-11-25)23-20(22)24-19)29-13-5-12-28-16-8-2-1-6-14(16)9-10-17(26)27/h1-2,6,8,25H,3-5,7,9-13H2,(H,26,27)(H4,21,22,23,24)

InChIKey:

KIVXGXPLHYMNPB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(CCCCO)n1
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N)N)CCCCO
ACDLabs 12.01	Nc1nc(CCCCO)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1

Name:

3-[2-(3-{[2,4-diamino-6-(4-hydroxybutyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid

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).