BioLiP

PDB

BioLiP

PDB CCD ID:

W9Z

Number of entries in BioLiP:

Chemical formula:

C20 H17 N7

InChI:

InChI=1S/C20H17N7/c1-13(14-5-6-17-15(10-14)4-3-9-21-17)20-24-23-19-8-7-18(25-27(19)20)16-11-22-26(2)12-16/h3-13H,1-2H3/t13-/m0/s1

InChIKey:

VQYHPUHKYSSEOB-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(c1ccc2c(c1)cccn2)c3nnc4n3nc(cc4)c5cnn(c5)C
OpenEye OEToolkits 1.7.6	C[C@@H](c1ccc2c(c1)cccn2)c3nnc4n3nc(cc4)c5cnn(c5)C
ACDLabs 12.01	n1nc4ccc(nn4c1C(c3cc2cccnc2cc3)C)c5cn(nc5)C
CACTVS 3.370	C[CH](c1ccc2ncccc2c1)c3nnc4ccc(nn34)c5cnn(C)c5
CACTVS 3.370	C[C@@H](c1ccc2ncccc2c1)c3nnc4ccc(nn34)c5cnn(C)c5

Name:

6-{(1S)-1-[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl}quinoline

ChEMBL:

CHEMBL2431819

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).