BioLiP

PDB

BioLiP

PDB CCD ID:

BGS

Number of entries in BioLiP:

Chemical formula:

C8 H16 O7 S

InChI:

InChI=1S/C8H16O7S/c1-2-16(13,14)8-7(12)6(11)5(10)4(3-9)15-8/h4-12H,2-3H2,1H3/t4-,5-,6+,7-,8+/m1/s1

InChIKey:

OFMOVPVQFRZDRQ-CBQIKETKSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC[S](=O)(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0	CCS(=O)(=O)C1C(C(C(C(O1)CO)O)O)O
CACTVS 3.341	CC[S](=O)(=O)[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
ACDLabs 10.04	O=S(=O)(C1OC(C(O)C(O)C1O)CO)CC
OpenEye OEToolkits 1.5.0	CCS(=O)(=O)[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

Name:

(1S)-1,5-anhydro-1-(ethylsulfonyl)-D-glucitol;
BETA-D-GLUCOPYRANOSYLSULFONYLETHANE

ZINC:

ZINC000016051802

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).