BioLiP

PDB

BioLiP

PDB CCD ID:

CBT

Number of entries in BioLiP:

Chemical formula:

C15 H13 Cl2 N5

InChI:

InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-22(15-18-20-21-19-15)10-12-3-7-14(17)8-4-12/h1-8H,9-10H2,(H,18,19,20,21)

InChIKey:

UOUXILZUBDIWQU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1CN(Cc2ccc(cc2)Cl)c3n[nH]nn3)Cl
CACTVS 3.341	Clc1ccc(CN(Cc2ccc(Cl)cc2)c3n[nH]nn3)cc1
ACDLabs 10.04	Clc1ccc(cc1)CN(c2nnnn2)Cc3ccc(Cl)cc3

Name:

N,N-BIS(4-CHLOROBENZYL)-1H-1,2,3,4-TETRAAZOL-5-AMINE

ChEMBL:

CHEMBL186174

DrugBank:

DB04037

ZINC:

ZINC000006535578

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).