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BioLiP

PDB CCD ID: YYB
Number of entries in BioLiP: 1
Chemical formula: C7 H14 O11 S2
InChI: InChI=1S/C7H14O11S2/c1-15-7-5(18-20(12,13)14)2-16-4(6(7)8)3-17-19(9,10)11/h4-8H,2-3H2,1H3,(H,9,10,11)(H,12,13,14)/t4-,5+,6-,7-/m1/s1
InChIKey: DOMPCHKEFBEVFB-XZBKPIIZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CO[C@@H]1[C@H](CO[C@@H]([C@H]1O)COS(=O)(=O)O)OS(=O)(=O)O
OpenEye OEToolkits 1.7.6COC1C(COC(C1O)COS(=O)(=O)O)OS(=O)(=O)O
ACDLabs 12.01O=S(=O)(O)OCC1OCC(OS(=O)(=O)O)C(OC)C1O
CACTVS 3.370CO[C@H]1[C@H](O)[C@@H](CO[S](O)(=O)=O)OC[C@@H]1O[S](O)(=O)=O
CACTVS 3.370CO[CH]1[CH](O)[CH](CO[S](O)(=O)=O)OC[CH]1O[S](O)(=O)=O
Name:1,5-anhydro-3-O-methyl-2,6-di-O-sulfo-D-glucitol
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)(download the PDF file).
  • 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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