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BioLiP

PDB CCD ID: 3NJ
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 1.9.2C1=CC(=O)OC(=O)C=C1F
CACTVS 3.385FC1=CC(=O)OC(=O)C=C1
ACDLabs 12.01FC=1C=CC(=O)OC(=O)C=1
Name:4-fluorooxepine-2,7-dione
ZINC: ZINC000221478670
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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