BioLiP

PDB

BioLiP

PDB CCD ID:

GO6

Number of entries in BioLiP:

Chemical formula:

C20 H26 O6

InChI:

InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1

InChIKey:

PUETUDUXMCLALY-HOTGVXAUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(C[CH](CO)[CH](CO)Cc2ccc(O)c(OC)c2)ccc1O
OpenEye OEToolkits 2.0.7	COc1cc(ccc1O)CC(CO)C(Cc2ccc(c(c2)OC)O)CO
OpenEye OEToolkits 2.0.7	COc1cc(ccc1O)C[C@@H](CO)[C@@H](Cc2ccc(c(c2)OC)O)CO
CACTVS 3.385	COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O

Name:

(2R,3R)-2,3-bis[(3-methoxy-4-oxidanyl-phenyl)methyl]butane-1,4-diol;
(-)-secoisolariciresinol

ChEMBL:

CHEMBL368347

DrugBank:

DB12179

ZINC:

ZINC000002020114

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).