SEQ2FUN

BioLiP

PDB CCD ID: TS8
Number of entries in BioLiP: 2
Chemical formula: C14 H20 O9 S
InChI: InChI=1S/C14H20O9S/c1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18/h10-14,24H,5H2,1-4H3/t10-,11-,12+,13-,14+/m1/s1
InChIKey: SFOZKJGZNOBSHF-RGDJUOJXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CC(=O)OC[CH]1O[CH](S)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O
CACTVS 3.352CC(=O)OC[C@H]1O[C@@H](S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
ACDLabs 12.01O=C(OCC1OC(S)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C
OpenEye OEToolkits 1.6.1CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S)OC(=O)C)OC(=O)C)OC(=O)C
OpenEye OEToolkits 1.6.1CC(=O)OCC1C(C(C(C(O1)S)OC(=O)C)OC(=O)C)OC(=O)C
Name:2,3,4,6-tetra-O-acetyl-1-thio-beta-D-glucopyranose;
3,4,5-TRIACETYLOXY-6-(ACETYLOXYMETHYL)OXANE-2-THIOL;
2,3,4,6-tetra-O-acetyl-1-thio-beta-D-glucose;
2,3,4,6-tetra-O-acetyl-1-thio-D-glucose;
2,3,4,6-tetra-O-acetyl-1-thio-glucose
ChEMBL: CHEMBL3774645
ZINC: ZINC000003860849
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).