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BioLiP

PDB CCD ID: GU0
Number of entries in BioLiP: 2
Chemical formula: C6 H9 O15 S3
InChI: InChI=1S/C6H12O15S3/c7-3-2(1-18-22(9,10)11)19-6(8)5(21-24(15,16)17)4(3)20-23(12,13)14/h2-8H,1H2,(H,9,10,11)(H,12,13,14)(H,15,16,17)/p-3/t2-,3-,4+,5-,6-/m1/s1
InChIKey: GRHWGVDHRAZFMQ-VFUOTHLCSA-K
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(C1C(C(C(C(O1)O)OS(=O)(=O)[O-])OS(=O)(=O)[O-])O)OS(=O)(=O)[O-]
CACTVS 3.352O[CH]1O[CH](CO[S]([O-])(=O)=O)[CH](O)[CH](O[S]([O-])(=O)=O)[CH]1O[S]([O-])(=O)=O
CACTVS 3.352O[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 1.7.0C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)OS(=O)(=O)[O-])OS(=O)(=O)[O-])O)OS(=O)(=O)[O-]
ACDLabs 11.02[O-]S(=O)(=O)OCC1OC(O)C(OS([O-])(=O)=O)C(OS([O-])(=O)=O)C1O
Name:2,3,6-tri-O-sulfonato-beta-D-glucopyranose;
2,3,6-tri-O-sulfonato-beta-D-glucose;
2,3,6-tri-O-sulfonato-D-glucose;
2,3,6-tri-O-sulfonato-glucose
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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