BioLiP

PDB

BioLiP

PDB CCD ID:

SQG

Number of entries in BioLiP:

Chemical formula:

C10 H7 F3 N2 O2

InChI:

InChI=1S/C10H7F3N2O2/c11-10(12,13)17-8-3-1-7(2-4-8)15-9(16)5-6-14/h1-4H,5H2,(H,15,16)

InChIKey:

RCYAMEKUNPRZAA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)Oc1ccc(NC(=O)CC#N)cc1
OpenEye OEToolkits 2.0.6	c1cc(ccc1NC(=O)CC#N)OC(F)(F)F

Name:

2-cyano-~{N}-[4-(trifluoromethyloxy)phenyl]ethanamide

ZINC:

ZINC000000999680

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).