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BioLiP

PDB CCD ID: V5M
Number of entries in BioLiP: 1
Chemical formula: C19 H18 O6
InChI: InChI=1S/C19H18O6/c1-24-16-10-12(4-7-15(16)20)3-6-14-9-13(5-8-18(21)22)11-17(25-2)19(14)23/h3-11,20,23H,1-2H3,(H,21,22)/b6-3+,8-5+
InChIKey: SLIMCXCSQXYCGL-JENUQAQBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)C=Cc2cc(cc(c2O)OC)C=CC(=O)O
CACTVS 3.385COc1cc(ccc1O)C=Cc2cc(C=CC(O)=O)cc(OC)c2O
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)/C=C/c2cc(cc(c2O)OC)/C=C/C(=O)O
ACDLabs 12.01c1(c(cc(cc1)\C=C\c2cc(cc(c2O)OC)\C=C\C(=O)O)OC)O
CACTVS 3.385COc1cc(ccc1O)\C=C\c2cc(\C=C\C(O)=O)cc(OC)c2O
Name:(2E)-3-{4-hydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl}prop-2-enoic acid
ChEMBL: CHEMBL4218130
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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