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BioLiP

PDB CCD ID: 62I
Number of entries in BioLiP: 1
Chemical formula: C13 H24 N2 O11 S2
InChI: InChI=1S/C13H24N2O11S2/c1-7(16)24-6-9-10(17)11(18)12(19)13(25-9)27(20,21)15-4-2-8(3-5-15)26-28(14,22)23/h8-13,17-19H,2-6H2,1H3,(H2,14,22,23)/t9-,10+,11-,12-,13-/m1/s1
InChIKey: BGGOUURSAFNPGN-NZEXEKPDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)OC[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)[S](=O)(=O)N2CC[C@@H](CC2)O[S](N)(=O)=O
ACDLabs 12.01C1(C(O)C(O)C(C(COC(=O)C)O1)O)S(=O)(=O)N2CCC(CC2)OS(=O)(=O)N
CACTVS 3.385CC(=O)OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)[S](=O)(=O)N2CC[CH](CC2)O[S](N)(=O)=O
OpenEye OEToolkits 1.9.2CC(=O)OCC1C(C(C(C(O1)S(=O)(=O)N2CCC(CC2)OS(=O)(=O)N)O)O)O
OpenEye OEToolkits 1.9.2CC(=O)OC[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)S(=O)(=O)N2CCC(CC2)OS(=O)(=O)N)O)O)O
Name:(6R)-1-O-acetyl-2,6-anhydro-6-{[4-(sulfamoyloxy)piperidin-1-yl]sulfonyl}-L-glucitol
ZINC: ZINC000263620266
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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