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BioLiP

PDB CCD ID: T7O
Number of entries in BioLiP: 4
Chemical formula: C16 H14 O4
InChI: InChI=1S/C16H14O4/c1-11(17)20-10-12-4-2-5-13(8-12)14-6-3-7-15(9-14)16(18)19/h2-9H,10H2,1H3,(H,18,19)
InChIKey: BHNLEDGKZQUQLL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)OCc1cccc(c1)c2cccc(c2)C(=O)O
CACTVS 3.385CC(=O)OCc1cccc(c1)c2cccc(c2)C(O)=O
Name:3-[3-(acetyloxymethyl)phenyl]benzoic acid
ChEMBL: CHEMBL4166143
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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