BioLiP

PDB

BioLiP

PDB CCD ID:

8FS

Number of entries in BioLiP:

Chemical formula:

C8 H4 F2

InChI:

InChI=1S/C8H4F2/c1-2-6-3-4-7(9)5-8(6)10/h1,3-5H

InChIKey:

HRUJQXRGWQWYDH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C#Cc1ccc(cc1F)F
CACTVS 3.385	Fc1ccc(C#C)c(F)c1
ACDLabs 12.01	Fc1cc(F)ccc1C#C

Name:

1-ethynyl-2,4-difluorobenzene

ZINC:

ZINC000000404197

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).