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BioLiP

PDB CCD ID: 8WB
Number of entries in BioLiP: 6
Chemical formula: C17 H18 O5
InChI: InChI=1S/C17H18O5/c1-19-14-9-6-11(5-8-13(14)18)12-7-10-15(20-2)17(22-4)16(12)21-3/h5-10H,1-4H3
InChIKey: QIMGSZURBOTPMW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC1=CC=C(C=CC1=O)c2ccc(OC)c(OC)c2OC
OpenEye OEToolkits 2.0.6COc1ccc(c(c1OC)OC)C2=CC=C(C(=O)C=C2)OC
Name:2-methoxy-5-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one
ChEMBL: CHEMBL79720
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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