BioLiP

PDB

BioLiP

PDB CCD ID:

LD7

Number of entries in BioLiP:

Chemical formula:

C12 H12 F N3 O2

InChI:

InChI=1S/C12H12FN3O2/c1-2-10-15-12(18-16-10)11(17)14-7-8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,14,17)

InChIKey:

FNKOMHDIZVWDKR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n2oc(C(NCc1ccc(F)cc1)=O)nc2CC
CACTVS 3.385	CCc1noc(n1)C(=O)NCc2ccc(F)cc2
OpenEye OEToolkits 2.0.6	CCc1nc(on1)C(=O)NCc2ccc(cc2)F

Name:

3-ethyl-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide

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).