BioLiP

PDB

BioLiP

PDB CCD ID:

L2E

Number of entries in BioLiP:

Chemical formula:

C25 H28 O6

InChI:

InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-9-17-19(27)12-23-24(25(17)30)21(29)13-22(31-23)16-8-10-18(26)20(28)11-16/h5,7-8,10-12,22,26-28,30H,4,6,9,13H2,1-3H3/b15-7+/t22-/m0/s1

InChIKey:

XCYSQFHYFNWYFP-CEMXSPGASA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)=CCCC(C)=CCc1c(O)cc2O[CH](CC(=O)c2c1O)c3ccc(O)c(O)c3
OpenEye OEToolkits 1.7.6	CC(=CCCC(=CCc1c(cc2c(c1O)C(=O)CC(O2)c3ccc(c(c3)O)O)O)C)C
OpenEye OEToolkits 1.7.6	CC(=CCC/C(=C/Cc1c(cc2c(c1O)C(=O)C[C@H](O2)c3ccc(c(c3)O)O)O)/C)C
CACTVS 3.385	CC(C)=CCC\C(C)=C\Cc1c(O)cc2O[C@@H](CC(=O)c2c1O)c3ccc(O)c(O)c3
ACDLabs 12.01	O=C2c3c(O)c(c(O)cc3OC(c1ccc(O)c(O)c1)C2)C\C=C(/C)CC\C=C(/C)C

Name:

(2S)-2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one

ChEMBL:

CHEMBL223256

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).