BioLiP

PDB

BioLiP

PDB CCD ID:

J5M

Number of entries in BioLiP:

Chemical formula:

C12 H10 F3 N O

InChI:

InChI=1S/C12H10F3NO/c1-9(17)16-7-3-5-10-4-2-6-11(8-10)12(13,14)15/h2,4,6,8H,7H2,1H3,(H,16,17)

InChIKey:

UYLIEUNFURJQLH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.6	CC(=O)NCC#Cc1cccc(c1)C(F)(F)F
ACDLabs 12.01	CC(=O)NCC#Cc1cccc(C(F)(F)F)c1

Name:

N-{3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-yl}acetamide

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).