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BioLiP

PDB CCD ID: I93
Number of entries in BioLiP: 1
Chemical formula: C11 H8 Cl F O4
InChI: InChI=1S/C11H8ClFO4/c1-5-2-3-6(13)9(10(5)12)7(14)4-8(15)11(16)17/h2-3H,4H2,1H3,(H,16,17)
InChIKey: ZIEFMRIMKUUCBZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1c(C(=O)CC(=O)C(=O)O)c(Cl)c(cc1)C
OpenEye OEToolkits 1.7.2Cc1ccc(c(c1Cl)C(=O)CC(=O)C(=O)O)F
CACTVS 3.370Cc1ccc(F)c(c1Cl)C(=O)CC(=O)C(O)=O
Name:4-(2-chloro-6-fluoro-3-methylphenyl)-2,4-dioxobutanoic acid
ZINC: ZINC000095921118
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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