BioLiP

PDB

BioLiP

PDB CCD ID:

E46

Number of entries in BioLiP:

Chemical formula:

C18 H19 F3 N6 O

InChI:

InChI=1S/C18H19F3N6O/c19-18(20,21)28-14-3-1-2-13(10-14)27-17-15(25-26-27)4-5-16(24-17)23-11-12-6-8-22-9-7-12/h1-5,10,12,22H,6-9,11H2,(H,23,24)

InChIKey:

OZAALIWIRMBCOR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)Oc1cccc(c1)n2nnc3ccc(NCC4CCNCC4)nc23
ACDLabs 12.01	FC(F)(F)Oc1cccc(c1)n3nnc2ccc(nc23)NCC4CCNCC4
OpenEye OEToolkits 1.9.2	c1cc(cc(c1)OC(F)(F)F)n2c3c(ccc(n3)NCC4CCNCC4)nn2

Name:

N-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyloxy)phenyl]-[1,2,3]triazolo[4,5-b]pyridin-5-amine

ChEMBL:

CHEMBL1952113

ZINC:

ZINC000073293825

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).