BioLiP

PDB

BioLiP

PDB CCD ID:

NNL

Number of entries in BioLiP:

Chemical formula:

C14 H14 Cl N5

InChI:

InChI=1S/C14H14ClN5/c1-10-8-13(14-18-17-9-20(14)19-10)16-7-6-11-2-4-12(15)5-3-11/h2-5,8-9,16H,6-7H2,1H3

InChIKey:

ANMSXJNKBNFCTH-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1ccc(cc1)CCNc2c3nncn3nc(c2)C
OpenEye OEToolkits 1.7.6	Cc1cc(c2nncn2n1)NCCc3ccc(cc3)Cl
CACTVS 3.370	Cc1cc(NCCc2ccc(Cl)cc2)c3nncn3n1

Name:

N-[2-(4-chlorophenyl)ethyl]-6-methyl[1,2,4]triazolo[4,3-b]pyridazin-8-amine

ChEMBL:

CHEMBL1234778

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).