BioLiP

PDB

BioLiP

PDB CCD ID:

U8Y

Number of entries in BioLiP:

Chemical formula:

C20 H20 N4 O2

InChI:

InChI=1S/C20H20N4O2/c1-2-17-16(18(21)24-20(22)23-17)10-12-5-3-6-13(9-12)14-7-4-8-15(11-14)19(25)26/h3-9,11H,2,10H2,1H3,(H,25,26)(H4,21,22,23,24)

InChIKey:

KNRZVDGLNIKBGJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1nc(N)nc(N)c1Cc2cccc(c2)c3cccc(c3)C(O)=O
OpenEye OEToolkits 2.0.7	CCc1c(c(nc(n1)N)N)Cc2cccc(c2)c3cccc(c3)C(=O)O

Name:

3-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic 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).