BioLiP

PDB

BioLiP

PDB CCD ID:

1E2

Number of entries in BioLiP:

Chemical formula:

C11 H20 O11 S

InChI:

InChI=1S/C11H20O11S/c1-5(12)20-2-6(13)3-21-11-10(16)9(15)8(14)7(22-11)4-23(17,18)19/h6-11,13-16H,2-4H2,1H3,(H,17,18,19)/t6-,7-,8-,9+,10-,11-/m1/s1

InChIKey:

GWOURQAWIHLHOD-MPVQUNCYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(=O)OCC(COC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O)O
OpenEye OEToolkits 1.7.6	CC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)O
CACTVS 3.370	CC(=O)OC[CH](O)CO[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O
CACTVS 3.370	CC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](C[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O
ACDLabs 12.01	O=S(=O)(O)CC1OC(OCC(O)COC(=O)C)C(O)C(O)C1O

Name:

(2S)-3-(acetyloxy)-2-hydroxypropyl 6-deoxy-6-sulfo-beta-D-glucopyranoside

ZINC:

ZINC000098207956

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).