BioLiP

PDB

BioLiP

PDB CCD ID:

IV8

Number of entries in BioLiP:

Chemical formula:

C19 H21 N7

InChI:

InChI=1S/C19H21N7/c1-24-17(21-19(23-24)25-12-4-5-13-25)11-9-16-20-18-10-8-14-6-2-3-7-15(14)26(18)22-16/h2-3,6-8,10H,4-5,9,11-13H2,1H3

InChIKey:

LFJNLJMXVAODRF-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cn1nc(nc1CCc1nc2ccc3ccccc3n2n1)N1CCCC1
OpenEye OEToolkits 2.0.7	Cn1c(nc(n1)N2CCCC2)CCc3nc4ccc5ccccc5n4n3
CACTVS 3.385	Cn1nc(nc1CCc2nn3c(ccc4ccccc34)n2)N5CCCC5

Name:

(10R)-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]quinoline

ChEMBL:

CHEMBL3955474

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).