BioLiP

PDB

BioLiP

PDB CCD ID:

TPB

Number of entries in BioLiP:

Chemical formula:

C20 H19 N5

InChI:

InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)

InChIKey:

ILAYIAGXTHKHNT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cc1cc(C)c(Nc2ccnc(Nc3ccc(cc3)C#N)n2)c(C)c1
ACDLabs 10.04	N#Cc1ccc(cc1)Nc2nc(ccn2)Nc3c(cc(cc3C)C)C
OpenEye OEToolkits 1.5.0	Cc1cc(c(c(c1)C)Nc2ccnc(n2)Nc3ccc(cc3)C#N)C

Name:

4-[4-(2,4,6-TRIMETHYL-PHENYLAMINO)-PYRIMIDIN-2-YLAMINO]-BENZONITRILE

ChEMBL:

CHEMBL70663

DrugBank:

DB08639

ZINC:

ZINC000000007761

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).