BioLiP

PDB

BioLiP

PDB CCD ID:

H0I

Number of entries in BioLiP:

Chemical formula:

C20 H28 N4 O4

InChI:

InChI=1S/C20H28N4O4/c1-2-16-18(19(21)24-20(22)23-16)28-12-4-3-11-27-15-9-5-7-14(13-15)8-6-10-17(25)26/h5,7,9,13H,2-4,6,8,10-12H2,1H3,(H,25,26)(H4,21,22,23,24)

InChIKey:

KNOJEXXGRAUIJA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CCc1nc(N)nc(N)c1OCCCCOc1cc(CCCC(=O)O)ccc1
CACTVS 3.385	CCc1nc(N)nc(N)c1OCCCCOc2cccc(CCCC(O)=O)c2
OpenEye OEToolkits 2.0.7	CCc1c(c(nc(n1)N)N)OCCCCOc2cccc(c2)CCCC(=O)O

Name:

4-(3-{4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]butoxy}phenyl)butanoic 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).