BioLiP

PDB

BioLiP

PDB CCD ID:

A1IBX

Number of entries in BioLiP:

Chemical formula:

C8 H7 F3 N2 O S

InChI:

InChI=1S/C8H7F3N2OS/c9-8(10,11)4-14-6-2-1-5(3-13-6)7(12)15/h1-3H,4H2,(H2,12,15)

InChIKey:

BZHZAGDMGSMJNO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=S)c1ccc(OCC(F)(F)F)nc1
OpenEye OEToolkits 2.0.7	c1cc(ncc1C(=S)N)OCC(F)(F)F

Name:

6-[2,2,2-tris(fluoranyl)ethoxy]pyridine-3-carbothioamide

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).