BioLiP

PDB

BioLiP

PDB CCD ID:

51K

Number of entries in BioLiP:

Chemical formula:

C14 H9 F6 N5 O

InChI:

InChI=1S/C14H9F6N5O/c15-13(16,17)9-3-8(4-10(5-9)14(18,19)20)12-21-6-25(24-12)2-1-11-23-22-7-26-11/h3-7H,1-2H2

InChIKey:

CSKHNYIZBSBQMW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)CCc3nnco3
CACTVS 3.370	FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2ncn(CCc3ocnn3)n2
ACDLabs 12.01	FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2nn(cn2)CCc3nnco3

Name:

2-(2-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}ethyl)-1,3,4-oxadiazole;
KPT-251

ZINC:

ZINC000095920647

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).