BioLiP

PDB

BioLiP

PDB CCD ID:

A1D8N

Number of entries in BioLiP:

Chemical formula:

C17 H14 O5

InChI:

InChI=1S/C17H14O5/c1-20-14-6-3-10(8-16(14)21-2)7-13-12-5-4-11(18)9-15(12)22-17(13)19/h3-9,18H,1-2H3/b13-7+

InChIKey:

KVUMHWNFQMXDHG-NTUHNPAUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1OC)/C=C2/C(=O)Oc3cc(O)ccc23
CACTVS 3.385	COc1ccc(cc1OC)C=C2C(=O)Oc3cc(O)ccc23
OpenEye OEToolkits 2.0.7	COc1ccc(cc1OC)C=C2c3ccc(cc3OC2=O)O
OpenEye OEToolkits 2.0.7	COc1ccc(cc1OC)/C=C/2\c3ccc(cc3OC2=O)O

Name:

(3~{E})-3-[(3,4-dimethoxyphenyl)methylidene]-6-oxidanyl-1-benzofuran-2-one

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).