BioLiP

PDB

BioLiP

PDB CCD ID:

QAQ

Number of entries in BioLiP:

Chemical formula:

C18 H14 N8 O

InChI:

InChI=1S/C18H14N8O/c19-8-9-20-16-21-11-22-17(25-16)26-15-7-2-1-6-14(15)24-18(26)23-12-4-3-5-13(27)10-12/h1-7,10-11,27H,9H2,(H,23,24)(H,20,21,22,25)

InChIKey:

FEBJYEFFVIDUNF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Oc1cccc(Nc2nc3ccccc3n2c4ncnc(NCC#N)n4)c1
OpenEye OEToolkits 1.7.0	c1ccc2c(c1)nc(n2c3ncnc(n3)NCC#N)Nc4cccc(c4)O
ACDLabs 12.01	N#CCNc1ncnc(n1)n3c4ccccc4nc3Nc2cccc(O)c2

Name:

[(4-{2-[(3-hydroxyphenyl)amino]-1H-benzimidazol-1-yl}-1,3,5-triazin-2-yl)amino]acetonitrile;
2-(4-(2-(3-hydroxyphenylamino)-1H-benzo[d]imidazol-1-yl)-1,3,5-triazin-2-ylamino)acetonitrile

ChEMBL:

CHEMBL1615182

ZINC:

ZINC000064744186

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).