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BioLiP

PDB CCD ID: S21
Number of entries in BioLiP: 8
Chemical formula: C10 H6 F3 N O4
InChI: InChI=1S/C10H6F3NO4/c11-10(12,13)9(16)5-8(15)6-1-3-7(4-2-6)14(17)18/h1-4H,5H2
InChIKey: CDSAMNVLRSHLPN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370[O-][N+](=O)c1ccc(cc1)C(=O)CC(=O)C(F)(F)F
OpenEye OEToolkits 1.7.0c1cc(ccc1C(=O)CC(=O)C(F)(F)F)[N+](=O)[O-]
ACDLabs 12.01O=[N+]([O-])c1ccc(C(=O)CC(=O)C(F)(F)F)cc1
Name:4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione
ChEMBL: CHEMBL483287
ZINC: ZINC000100718815
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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