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BioLiP

PDB CCD ID: LCD
Number of entries in BioLiP: 1
Chemical formula: C19 H16 O7
InChI: InChI=1S/C19H16O7/c1-23-14-6-3-11(7-16(14)24-2)8-17-19(22)13-5-4-12(9-15(13)26-17)25-10-18(20)21/h3-9H,10H2,1-2H3,(H,20,21)/b17-8-
InChIKey: OYUZJJUVKBNAII-IUXPMGMMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1ccc(cc1OC)/C=C\2/C(=O)c3ccc(cc3O2)OCC(=O)O
CACTVS 3.385COc1ccc(cc1OC)/C=C/2Oc3cc(OCC(O)=O)ccc3C/2=O
ACDLabs 12.01O=C(O)COc3ccc1c(O/C(C1=O)=C\c2ccc(OC)c(OC)c2)c3
OpenEye OEToolkits 1.7.6COc1ccc(cc1OC)C=C2C(=O)c3ccc(cc3O2)OCC(=O)O
CACTVS 3.385COc1ccc(cc1OC)C=C2Oc3cc(OCC(O)=O)ccc3C2=O
Name:{[(2Z)-2-(3,4-dimethoxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid
ChEMBL: CHEMBL3416205
ZINC: ZINC000012890027
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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