BioLiP

PDB

BioLiP

PDB CCD ID:

P45

Number of entries in BioLiP:

Chemical formula:

C19 H14 Cl N7

InChI:

InChI=1S/C19H14ClN7/c20-15-8-6-13(7-9-15)11-22-18-25-17-14(10-21)12-23-27(17)19(26-18)24-16-4-2-1-3-5-16/h1-9,12H,11H2,(H2,22,24,25,26)

InChIKey:

QCVULERVJOYHCP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Clc1ccc(CNc2nc(Nc3ccccc3)n4ncc(C#N)c4n2)cc1
OpenEye OEToolkits 1.5.0	c1ccc(cc1)Nc2nc(nc3n2ncc3C#N)NCc4ccc(cc4)Cl
ACDLabs 10.04	Clc1ccc(cc1)CNc3nc2c(C#N)cnn2c(n3)Nc4ccccc4

Name:

2-(4-CHLOROBENZYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE

ChEMBL:

CHEMBL230347

DrugBank:

DB08354

ZINC:

ZINC000016052398

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).