BioLiP

PDB

BioLiP

PDB CCD ID:

G7L

Number of entries in BioLiP:

Chemical formula:

C9 H9 F3 N2 O S

InChI:

InChI=1S/C9H9F3N2OS/c1-3-8(15)14(2)4-7-13-6(5-16-7)9(10,11)12/h3,5H,1,4H2,2H3

InChIKey:

ZPJNBQRFMJDXHX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(Cc1nc(cs1)C(F)(F)F)C(=O)C=C
CACTVS 3.385	CN(Cc1scc(n1)C(F)(F)F)C(=O)C=C

Name:

N-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]prop-2-enamide

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).