BioLiP

PDB

BioLiP

PDB CCD ID:

GS4

Number of entries in BioLiP:

Chemical formula:

C6 H12 O5 S

InChI:

InChI=1/C6H12O5S/c7-1-2-5(12)3(8)4(9)6(10)11-2/h2-10,12H,1H2/t2-,3-,4-,5-,6-/m1/s1

InChIKey:

KGSURTOFVLAWDC-QZABAPFNBN

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)S)O
CACTVS 3.341	OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1S
ACDLabs 10.04	OC1C(S)C(OC(O)C1O)CO
OpenEye OEToolkits 1.5.0	C(C1C(C(C(C(O1)O)O)O)S)O
CACTVS 3.341	OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1S

Name:

4-THIO-BETA-D-GLUCOPYRANOSE

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).