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BioLiP

PDB CCD ID: GZV
Number of entries in BioLiP: 1
Chemical formula: C11 H8 F2 O4
InChI: InChI=1S/C11H8F2O4/c1-5-2-3-6(12)9(10(5)13)7(14)4-8(15)11(16)17/h2-4,15H,1H3,(H,16,17)/b8-4-
InChIKey: KQRLRRKIOCIEAP-YWEYNIOJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(c(c1F)C(=O)C=C(C(=O)O)O)F
CACTVS 3.385Cc1ccc(F)c(c1F)C(=O)C=C(O)C(O)=O
ACDLabs 12.01C(/C(c1c(ccc(C)c1F)F)=O)=C(\C(O)=O)O
CACTVS 3.385Cc1ccc(F)c(c1F)C(=O)/C=C(O)/C(O)=O
Name:(2Z)-4-(2,6-difluoro-3-methylphenyl)-2-hydroxy-4-oxobut-2-enoic acid
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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