BioLiP

PDB

BioLiP

PDB CCD ID:

JSV

Number of entries in BioLiP:

Chemical formula:

C13 H24 O10 S

InChI:

InChI=1S/C13H24O10S/c1-21-12-11(9(19)7(17)4(2-14)22-12)24-13-10(20)8(18)6(16)5(3-15)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7-,8+,9+,10-,11-,12-,13+/m1/s1

InChIKey:

WAYOKHSZGNFKSX-VHGSIDFWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1S[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
CACTVS 3.385	CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
ACDLabs 12.01	OC1C(OC(C(C1O)O)CO)SC2C(O)C(O)C(OC2OC)CO
OpenEye OEToolkits 2.0.7	COC1C(C(C(C(O1)CO)O)O)SC2C(C(C(C(O2)CO)O)O)O
OpenEye OEToolkits 2.0.7	CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

Name:

methyl 2-S-beta-D-glucopyranosyl-2-thio-beta-D-glucopyranoside;
METHYL 2-THIO-BETA-SOPHOROSIDE

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).