BioLiP

PDB

BioLiP

PDB CCD ID:

IHL

Number of entries in BioLiP:

Chemical formula:

C16 H18 F3 N7

InChI:

InChI=1S/C16H18F3N7/c1-24-13(21-15(23-24)25-8-2-3-9-25)7-5-12-20-14-6-4-11(16(17,18)19)10-26(14)22-12/h4,6,10H,2-3,5,7-9H2,1H3

InChIKey:

GHKYTTYTAJJINL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1c(nc(n1)N2CCCC2)CCc3nc4ccc(cn4n3)C(F)(F)F
CACTVS 3.385	Cn1nc(nc1CCc2nn3cc(ccc3n2)C(F)(F)F)N4CCCC4
ACDLabs 12.01	FC(F)(F)c1cn2nc(nc2cc1)CCc1nc(nn1C)N1CCCC1

Name:

(4R)-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-6-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyridine

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).