BioLiP

PDB

BioLiP

PDB CCD ID:

3NJ

Number of entries in BioLiP:

Chemical formula:

C6 H3 F O3

InChI:

InChI=1S/C6H3FO3/c7-4-1-2-5(8)10-6(9)3-4/h1-3H

InChIKey:

MARYQJLDFKFFCO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	C1=CC(=O)OC(=O)C=C1F
CACTVS 3.385	FC1=CC(=O)OC(=O)C=C1
ACDLabs 12.01	FC=1C=CC(=O)OC(=O)C=1

Name:

4-fluorooxepine-2,7-dione

ZINC:

ZINC000221478670

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).