BioLiP

PDB

BioLiP

PDB CCD ID:

W8E

Number of entries in BioLiP:

Chemical formula:

C23 H30 O6

InChI:

InChI=1S/C23H30O6/c1-4-27-20-13-16(8-9-19(20)26-3)22-18(14-25)17-11-15(7-6-10-24)12-21(28-5-2)23(17)29-22/h8-9,11-13,18,22,24-25H,4-7,10,14H2,1-3H3/t18-,22+/m0/s1

InChIKey:

NWARZTAQZRDFKR-PGRDOPGGSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOc1cc(ccc1OC)[C@H]2Oc3c(OCC)cc(CCCO)cc3[C@@H]2CO
OpenEye OEToolkits 2.0.7	CCOc1cc(ccc1OC)C2C(c3cc(cc(c3O2)OCC)CCCO)CO
OpenEye OEToolkits 2.0.7	CCOc1cc(ccc1OC)[C@@H]2[C@H](c3cc(cc(c3O2)OCC)CCCO)CO
CACTVS 3.385	CCOc1cc(ccc1OC)[CH]2Oc3c(OCC)cc(CCCO)cc3[CH]2CO

Name:

3-[(2~{S},3~{R})-7-ethoxy-2-(3-ethoxy-4-methoxy-phenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]propan-1-ol

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).