BioLiP

PDB

BioLiP

PDB CCD ID:

4HW

Number of entries in BioLiP:

Chemical formula:

C18 H16 N8

InChI:

InChI=1S/C18H16N8/c19-17-24-18(23-14-9-5-2-6-10-14)25-26(17)16-11-15(20-12-21-16)22-13-7-3-1-4-8-13/h1-12H,(H,20,21,22)(H3,19,23,24,25)

InChIKey:

PYFLNUFSEAXOHE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1cc(ccc1)Nc2cc(ncn2)n3c(N)nc(n3)Nc4ccccc4
OpenEye OEToolkits 1.9.2	c1ccc(cc1)Nc2cc(ncn2)n3c(nc(n3)Nc4ccccc4)N
CACTVS 3.385	Nc1nc(Nc2ccccc2)nn1c3cc(Nc4ccccc4)ncn3

Name:

N~3~-phenyl-1-[6-(phenylamino)pyrimidin-4-yl]-1H-1,2,4-triazole-3,5-diamine

ZINC:

ZINC000200578944

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).