BioLiP

PDB

BioLiP

PDB CCD ID:

WLI

Number of entries in BioLiP:

Chemical formula:

C22 H26 O8

InChI:

InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14+,21-,22-/m1/s1

InChIKey:

KOWMJRJXZMEZLD-IETVQMFBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(cc(OC)c1O)[CH]2OC[CH]3[CH]2CO[CH]3c4cc(OC)c(O)c(OC)c4
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1O)OC)[C@@H]2[C@@H]3CO[C@@H]([C@H]3CO2)c4cc(c(c(c4)OC)O)OC
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1O)OC)C2C3COC(C3CO2)c4cc(c(c(c4)OC)O)OC
ACDLabs 12.01	COc1cc(cc(OC)c1O)C1OCC2C1COC2c1cc(OC)c(O)c(OC)c1
CACTVS 3.385	COc1cc(cc(OC)c1O)[C@H]2OC[C@@H]3[C@@H]2CO[C@@H]3c4cc(OC)c(O)c(OC)c4

Name:

4,4'-[(1S,3aR,4S,6aS)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis(2,6-dimethoxyphenol)

ZINC:

ZINC000018283077

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).