BioLiP

PDB

BioLiP

PDB CCD ID:

A1EYL

Number of entries in BioLiP:

Chemical formula:

C22 H26 O6

InChI:

InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21+,22+/m0/s1

InChIKey:

PEUUVVGQIVMSAW-RZTYQLBFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)c4ccc(c(c4)OC)OC
OpenEye OEToolkits 2.0.7	COc1ccc(cc1OC)C2C3COC(C3CO2)c4ccc(c(c4)OC)OC
CACTVS 3.385	COc1ccc(cc1OC)[CH]2OC[CH]3[CH]2CO[CH]3c4ccc(OC)c(OC)c4
CACTVS 3.385	COc1ccc(cc1OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c4ccc(OC)c(OC)c4

Name:

(3~{S},3~{a}~{R},6~{S},6~{a}~{R})-3,6-bis(3,4-dimethoxyphenyl)-1,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-c]furan

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).