BioLiP

PDB

BioLiP

PDB CCD ID:

WLC

Number of entries in BioLiP:

Chemical formula:

C21 H26 O8

InChI:

InChI=1S/C21H26O8/c1-26-16-8-12(9-17(27-2)19(16)25)20-14(10-23)13-6-11(15(24)4-5-22)7-18(28-3)21(13)29-20/h6-9,14-15,20,22-25H,4-5,10H2,1-3H3/t14-,15+,20+/m1/s1

InChIKey:

RUDPHTXEXRMBNX-SIFCLUCFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1O)OC)C2C(c3cc(cc(c3O2)OC)C(CCO)O)CO
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1O)OC)[C@H]2[C@@H](c3cc(cc(c3O2)OC)[C@H](CCO)O)CO
CACTVS 3.385	COc1cc(cc(OC)c1O)[C@@H]2Oc3c(OC)cc(cc3[C@H]2CO)[C@@H](O)CCO
CACTVS 3.385	COc1cc(cc(OC)c1O)[CH]2Oc3c(OC)cc(cc3[CH]2CO)[CH](O)CCO
ACDLabs 12.01	OCCC(O)c1cc2c(OC(C2CO)c2cc(OC)c(O)c(OC)c2)c(c1)OC

Name:

(1S)-1-[(2R,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]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).