BioLiP

PDB

BioLiP

PDB CCD ID:

U4D

Number of entries in BioLiP:

Chemical formula:

C6 H4 F3 N O

InChI:

InChI=1S/C6H4F3NO/c7-6(8,9)4-1-2-5(11)10-3-4/h1-3H,(H,10,11)

InChIKey:

BYRJSCNPUHYZQE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ncc1C(F)(F)F)O
CACTVS 3.385	Oc1ccc(cn1)C(F)(F)F
ACDLabs 12.01	FC(F)(F)c1cnc(O)cc1

Name:

5-(trifluoromethyl)pyridin-2-one

ZINC:

ZINC000008698270

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).