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BioLiP

PDB CCD ID: LE0
Number of entries in BioLiP: 2
Chemical formula: C11 H9 F3 O4
InChI: InChI=1S/C11H9F3O4/c12-11(13,14)7-3-1-2-6(4-7)5-8(9(15)16)10(17)18/h1-4,8H,5H2,(H,15,16)(H,17,18)
InChIKey: XSRNMILKEJWHAP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)C(Cc1cccc(c1)C(F)(F)F)C(O)=O
ACDLabs 12.01FC(F)(F)c1cccc(CC(C(=O)O)C(=O)O)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(F)(F)F)CC(C(=O)O)C(=O)O
Name:{[3-(trifluoromethyl)phenyl]methyl}propanedioic 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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