BioLiP

PDB

BioLiP

PDB CCD ID:

A1JKW

Number of entries in BioLiP:

Chemical formula:

C22 H26 O7

InChI:

InChI=1S/C22H26O7/c1-6-16-11(4)18(24)15(22(28)29-16)9-14-19(25)13(8-7-10(2)3)20(26)17(12(5)23)21(14)27/h7,24-27H,6,8-9H2,1-5H3

InChIKey:

ZOIAPLVBZQQHCG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC1=C(C(=C(C(=O)O1)Cc2c(c(c(c(c2O)C(=O)C)O)CC=C(C)C)O)O)C
CACTVS 3.385	CCC1=C(C)C(=C(Cc2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)C(=O)O1)O

Name:

3-[[3-ethanoyl-5-(3-methylbut-2-enyl)-2,4,6-tris(oxidanyl)phenyl]methyl]-6-ethyl-5-methyl-4-oxidanyl-pyran-2-one

ChEMBL:

CHEMBL225421

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).