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BioLiP

PDB CCD ID: D5U
Number of entries in BioLiP: 1
Chemical formula: C17 H16 O4
InChI: InChI=1S/C17H16O4/c1-21-16-9-5-4-8-14(16)15(18)11-10-12-6-2-3-7-13(12)17(19)20/h2-9H,10-11H2,1H3,(H,19,20)
InChIKey: BGYZYPMQNIMFRN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccccc1C(=O)CCc2ccccc2C(=O)O
CACTVS 3.385COc1ccccc1C(=O)CCc2ccccc2C(O)=O
Name:2-[3-(2-methoxyphenyl)-3-oxidanylidene-propyl]benzoic 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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