BioLiP

PDB

BioLiP

PDB CCD ID:

IEC

Number of entries in BioLiP:

Chemical formula:

C21 H24 O6 S

InChI:

InChI=1S/C21H24O6S/c1-12(13-3-7-15(26-2)8-4-13)14-5-9-16(10-6-14)28-21-20(25)19(24)18(23)17(11-22)27-21/h3-10,17-25H,1,11H2,2H3/t17-,18+,19+,20-,21+/m1/s1

InChIKey:

FXBHOHBIBVREQU-IFLJBQAJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)C(=C)c2ccc(S[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)C(=C)c2ccc(cc2)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
CACTVS 3.385	COc1ccc(cc1)C(=C)c2ccc(S[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)cc2
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)C(=C)c2ccc(cc2)SC3C(C(C(C(O3)CO)O)O)O

Name:

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[1-(4-methoxyphenyl)ethenyl]phenyl]sulfanyl-oxane-3,4,5-triol;
Biaryl-thiogalactoside

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).