BioLiP

PDB

BioLiP

PDB CCD ID:

GH5

Number of entries in BioLiP:

Chemical formula:

C17 H18 F3 N3 O2

InChI:

InChI=1S/C17H18F3N3O2/c18-17(19,20)9-6-14(24)23-10-7-13(8-11-23)16-21-15(22-25-16)12-4-2-1-3-5-12/h1-5,13H,6-11H2

InChIKey:

ROEPMLPFAFHQCH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)c2nc(on2)C3CCN(CC3)C(=O)CCC(F)(F)F
CACTVS 3.385	FC(F)(F)CCC(=O)N1CCC(CC1)c2onc(n2)c3ccccc3

Name:

4,4,4-tris(fluoranyl)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one

ChEMBL:

CHEMBL1945813

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).