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BioLiP

PDB CCD ID: XQ1
Number of entries in BioLiP: 2
Chemical formula: C17 H14 O4
InChI: InChI=1S/C17H14O4/c1-20-14-4-2-3-11(7-14)12-5-6-15-13(9-17(18)19)10-21-16(15)8-12/h2-8,10H,9H2,1H3,(H,18,19)
InChIKey: BYTREUVWMDHJCQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cccc(c1)c2ccc3c(c2)occ3CC(=O)O
ACDLabs 12.01c1ccc(OC)cc1c2ccc3c(coc3c2)CC(O)=O
CACTVS 3.385COc1cccc(c1)c2ccc3c(CC(O)=O)coc3c2
Name:[6-(3-methoxyphenyl)-1-benzofuran-3-yl]acetic acid
ChEMBL: CHEMBL4877192
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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