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BioLiP

PDB CCD ID: Z9H
Number of entries in BioLiP: 7
Chemical formula: C8 H16 O12 S2
InChI: InChI=1S/C8H16O12S2/c1-16-5-4(3-18-21(10,11)12)19-8(9)7(6(5)17-2)20-22(13,14)15/h4-9H,3H2,1-2H3,(H,10,11,12)(H,13,14,15)/t4-,5-,6+,7-,8+/m1/s1
InChIKey: KXJTXUUGBKCQJT-CBQIKETKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CO[CH]1[CH](CO[S](O)(=O)=O)O[CH](O)[CH](O[S](O)(=O)=O)[CH]1OC
CACTVS 3.370CO[C@@H]1[C@@H](CO[S](O)(=O)=O)O[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1OC
OpenEye OEToolkits 1.7.6CO[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC)OS(=O)(=O)O)O)COS(=O)(=O)O
ACDLabs 12.01O=S(=O)(O)OCC1OC(O)C(OS(=O)(=O)O)C(OC)C1OC
OpenEye OEToolkits 1.7.6COC1C(OC(C(C1OC)OS(=O)(=O)O)O)COS(=O)(=O)O
Name:3,4-di-O-methyl-2,6-di-O-sulfo-alpha-D-glucopyranose
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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