BioLiP

PDB

BioLiP

PDB CCD ID:

QR2

Number of entries in BioLiP:

Chemical formula:

C9 H4 Cl F3 N2 O2

InChI:

InChI=1S/C9H4ClF3N2O2/c10-6-2-1-4(3-5(6)9(11,12)13)7-14-15-8(16)17-7/h1-3H,(H,15,16)

InChIKey:

SBBOPUCCCOEMDA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1C2=NNC(=O)O2)C(F)(F)F)Cl
CACTVS 3.385	FC(F)(F)c1cc(ccc1Cl)C2=NNC(=O)O2

Name:

5-[4-chloranyl-3-(trifluoromethyl)phenyl]-3~{H}-1,3,4-oxadiazol-2-one

ChEMBL:

CHEMBL4788846

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).