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BioLiP

PDB CCD ID: GU3
Number of entries in BioLiP: 2
Chemical formula: C8 H16 O12 S2
InChI: InChI=1S/C8H16O12S2/c1-16-6-5(9)4(3-18-21(10,11)12)19-8(17-2)7(6)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: GFHCIIGKYHICQU-CBQIKETKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CO[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OS(=O)(=O)O)OC)COS(=O)(=O)O)O
CACTVS 3.341CO[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](OC)[CH]1O[S](O)(=O)=O
OpenEye OEToolkits 1.5.0COC1C(C(OC(C1OS(=O)(=O)O)OC)COS(=O)(=O)O)O
ACDLabs 10.04O=S(=O)(O)OCC1OC(OC)C(OS(=O)(=O)O)C(OC)C1O
CACTVS 3.341CO[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](OC)[C@H]1O[S](O)(=O)=O
Name:methyl 3-O-methyl-2,6-di-O-sulfo-alpha-D-glucopyranoside;
methyl 3-O-methyl-2,6-di-O-sulfo-alpha-D-glucoside;
methyl 3-O-methyl-2,6-di-O-sulfo-D-glucoside;
methyl 3-O-methyl-2,6-di-O-sulfo-glucoside
ZINC: ZINC000031976985
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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