BioLiP

PDB

BioLiP

PDB CCD ID:

3SF

Number of entries in BioLiP:

Chemical formula:

C15 H17 F3 N4 O2 S

InChI:

InChI=1S/C15H17F3N4O2S/c16-15(17,18)5-1-2-11(23)22-7-3-10(4-8-22)13-20-12(21-24-13)14-19-6-9-25-14/h6,9-10H,1-5,7-8H2

InChIKey:

WIFDOUQOJULUSV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	FC(F)(F)CCCC(=O)N3CCC(c1onc(n1)c2nccs2)CC3
CACTVS 3.370	FC(F)(F)CCCC(=O)N1CCC(CC1)c2onc(n2)c3sccn3
OpenEye OEToolkits 1.7.2	c1csc(n1)c2nc(on2)C3CCN(CC3)C(=O)CCCC(F)(F)F

Name:

5,5,5-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pentan-1-one

ChEMBL:

CHEMBL1946956

ZINC:

ZINC000082155298

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).