BioLiP

PDB

BioLiP

PDB CCD ID:

A1LWC

Number of entries in BioLiP:

Chemical formula:

C21 H26 O6

InChI:

InChI=1S/C21H26O6/c1-12(5-4-6-13(2)8-10-17(22)23)7-9-15-19(24)14(3)16-11-27-21(26)18(16)20(15)25/h6-7,24-25H,4-5,8-11H2,1-3H3,(H,22,23)

InChIKey:

LFMVGCLSSWANEO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c2c(c(c(c1O)CC=C(C)CCC=C(C)CCC(=O)O)O)C(=O)OC2
CACTVS 3.385	CC(CCC=C(C)CCC(O)=O)=CCc1c(O)c(C)c2COC(=O)c2c1O
CACTVS 3.385	C/C(CC\C=C(/C)CCC(O)=O)=C/Cc1c(O)c(C)c2COC(=O)c2c1O
OpenEye OEToolkits 2.0.7	Cc1c2c(c(c(c1O)C/C=C(\C)/CC/C=C(\C)/CCC(=O)O)O)C(=O)OC2

Name:

4-farnesyl-3,5-dihydroxy-6-methylphthalide-3C;
(4~{E},8~{E})-4,8-dimethyl-10-[7-methyl-4,6-bis(oxidanyl)-3-oxidanylidene-1~{H}-2-benzofuran-5-yl]deca-4,8-dienoic acid

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).