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BioLiP

PDB CCD ID: Z9L
Number of entries in BioLiP: 8
Chemical formula: C7 H14 O15 S3
InChI: InChI=1S/C7H14O15S3/c1-18-7-6(22-25(15,16)17)5(21-24(12,13)14)4(8)3(20-7)2-19-23(9,10)11/h3-8H,2H2,1H3,(H,9,10,11)(H,12,13,14)(H,15,16,17)/t3-,4-,5+,6-,7+/m1/s1
InChIKey: KOFWJYYHIXJXAE-ZFYZTMLRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CO[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O[S](O)(=O)=O
OpenEye OEToolkits 1.7.6CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O
CACTVS 3.370CO[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O
ACDLabs 12.01O=S(=O)(O)OCC1OC(OC)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1O
OpenEye OEToolkits 1.7.6COC1C(C(C(C(O1)COS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O
Name:methyl 2,3,6-tri-O-sulfo-alpha-D-glucopyranoside
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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