BioLiP

PDB

BioLiP

PDB CCD ID:

U1Y

Number of entries in BioLiP:

Chemical formula:

C7 H14 O5 S

InChI:

InChI=1S/C7H14O5S/c1-11-7-6(10)5(9)4(8)3(2-13)12-7/h3-10,13H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1

InChIKey:

XDEBRRDIMCXBPG-XUUWZHRGSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	SCC1OC(C(C(C1O)O)O)OC
OpenEye OEToolkits 2.0.7	COC1C(C(C(C(O1)CS)O)O)O
CACTVS 3.385	CO[CH]1O[CH](CS)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7	CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS)O)O)O
CACTVS 3.385	CO[C@@H]1O[C@H](CS)[C@@H](O)[C@H](O)[C@H]1O

Name:

methyl 6-thio-beta-D-glucopyranoside

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).