BioLiP

PDB

BioLiP

PDB CCD ID:

LJL

Number of entries in BioLiP:

Chemical formula:

C17 H20 O6

InChI:

InChI=1S/C17H20O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,17-21H,9H2,1-2H3/t12-,17+/m1/s1

InChIKey:

DFUOJBWSSSODTR-PXAZEXFGSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(ccc1O)[CH](O)[CH](CO)c2ccc(O)c(OC)c2
CACTVS 3.385	COc1cc(ccc1O)[C@H](O)[C@H](CO)c2ccc(O)c(OC)c2
OpenEye OEToolkits 2.0.7	COc1cc(ccc1O)[C@@H](CO)[C@H](c2ccc(c(c2)OC)O)O
OpenEye OEToolkits 2.0.7	COc1cc(ccc1O)C(CO)C(c2ccc(c(c2)OC)O)O

Name:

(1R,2S)-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol

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).