BioLiP

PDB

BioLiP

PDB CCD ID:

U8I

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)11-12-4-3-5-15(10-12)13-6-8-14(9-7-13)19(25)26/h3-10H,2,11H2,1H3,(H,25,26)(H4,21,22,23,24)

InChIKey:

HYEFEHCIXMVHSP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1c(c(nc(n1)N)N)Cc2cccc(c2)c3ccc(cc3)C(=O)O
CACTVS 3.385	CCc1nc(N)nc(N)c1Cc2cccc(c2)c3ccc(cc3)C(O)=O

Name:

4-[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).