BioLiP

PDB

BioLiP

PDB CCD ID:

ADB

Number of entries in BioLiP:

Chemical formula:

C16 H10 Cl2 N6 O

InChI:

InChI=1S/C16H10Cl2N6O/c17-11-2-1-3-12(18)13(11)25-16-23-14(20)22-15(24-16)21-10-6-4-9(8-19)5-7-10/h1-7H,(H3,20,21,22,23,24)

InChIKey:

NFNNMVVXXITVGD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Nc1nc(Nc2ccc(cc2)C#N)nc(Oc3c(Cl)cccc3Cl)n1
ACDLabs 10.04	N#Cc1ccc(cc1)Nc3nc(nc(Oc2c(Cl)cccc2Cl)n3)N
OpenEye OEToolkits 1.5.0	c1cc(c(c(c1)Cl)Oc2nc(nc(n2)Nc3ccc(cc3)C#N)N)Cl

Name:

4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE

ChEMBL:

CHEMBL70967

DrugBank:

DB07343

ZINC:

ZINC000005932851

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).