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BioLiP

PDB CCD ID: 3J4
Number of entries in BioLiP: 2
Chemical formula: C10 H20 N2 O10 S2
InChI: InChI=1S/C10H20N2O10S2/c11-24(19,20)22-5-1-2-12(3-5)23(17,18)10-9(16)8(15)7(14)6(4-13)21-10/h5-10,13-16H,1-4H2,(H2,11,19,20)/t5-,6?,7-,8+,9+,10+/m1/s1
InChIKey: TWZVGIAZMOMKML-NGXNFIGVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[S](=O)(=O)O[C@@H]1CCN(C1)[S](=O)(=O)[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O
ACDLabs 12.01O=S(=O)(N1CCC(OS(=O)(=O)N)C1)C2OC(C(O)C(O)C2O)CO
OpenEye OEToolkits 1.7.6C1CN(CC1OS(=O)(=O)N)S(=O)(=O)C2C(C(C(C(O2)CO)O)O)O
OpenEye OEToolkits 1.7.6C1CN(C[C@@H]1OS(=O)(=O)N)S(=O)(=O)[C@H]2[C@H]([C@H]([C@@H](C(O2)CO)O)O)O
CACTVS 3.385N[S](=O)(=O)O[CH]1CCN(C1)[S](=O)(=O)[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
Name:(6S)-2,6-anhydro-6-{[(3R)-3-(sulfamoyloxy)pyrrolidin-1-yl]sulfonyl}-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).
  • 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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