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BioLiP

PDB CCD ID: 22J
Number of entries in BioLiP: 1
Chemical formula: C12 H8 F2 O4
InChI: InChI=1S/C12H8F2O4/c13-8-4-2-1-3-7(8)11(16)9(14)5-6-10(15)12(17)18/h1-6,9H,(H,17,18)/b6-5+/t9-/m1/s1
InChIKey: YTBJKOAMJGQNPQ-VUHVRTRXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)[C@@H](/C=C/C(=O)C(=O)O)F)F
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)C(C=CC(=O)C(=O)O)F)F
CACTVS 3.385OC(=O)C(=O)C=C[CH](F)C(=O)c1ccccc1F
CACTVS 3.385OC(=O)C(=O)\C=C\[C@@H](F)C(=O)c1ccccc1F
ACDLabs 12.01O=C(c1ccccc1F)C(F)\C=C\C(=O)C(=O)O
Name:(3E,5R)-5-fluoro-6-(2-fluorophenyl)-2,6-dioxohex-3-enoic acid
ZINC: ZINC000098208084
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)(download the PDF file).
  • 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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