BioLiP

PDB

BioLiP

PDB CCD ID:

V5M

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc(ccc1O)C=Cc2cc(cc(c2O)OC)C=CC(=O)O
CACTVS 3.385	COc1cc(ccc1O)C=Cc2cc(C=CC(O)=O)cc(OC)c2O
OpenEye OEToolkits 2.0.7	COc1cc(ccc1O)/C=C/c2cc(cc(c2O)OC)/C=C/C(=O)O
ACDLabs 12.01	c1(c(cc(cc1)\C=C\c2cc(cc(c2O)OC)\C=C\C(=O)O)OC)O
CACTVS 3.385	COc1cc(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, Lydia 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).