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BioLiP

PDB CCD ID: 5L3
Number of entries in BioLiP: 1
Chemical formula: C13 H24 N2 O11 S2
InChI: InChI=1S/C13H24N2O11S2/c1-7(17)24-12-11(19)10(18)9(6-16)25-13(12)27(20,21)15-4-2-8(3-5-15)26-28(14,22)23/h8-13,16,18-19H,2-6H2,1H3,(H2,14,22,23)/t9-,10+,11-,12-,13-/m1/s1
InChIKey: YXPKUHUEEVWRKJ-NZEXEKPDSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C1(C(OC(C)=O)C(O)C(C(CO)O1)O)S(=O)(=O)N2CCC(CC2)OS(=O)(=O)N
OpenEye OEToolkits 1.9.2CC(=O)OC1C(C(C(OC1S(=O)(=O)N2CCC(CC2)OS(=O)(=O)N)CO)O)O
CACTVS 3.385CC(=O)O[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1[S](=O)(=O)N2CC[CH](CC2)O[S](N)(=O)=O
CACTVS 3.385CC(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1[S](=O)(=O)N2CC[C@@H](CC2)O[S](N)(=O)=O
OpenEye OEToolkits 1.9.2CC(=O)O[C@@H]1[C@@H]([C@H]([C@H](O[C@@H]1S(=O)(=O)N2CCC(CC2)OS(=O)(=O)N)CO)O)O
Name:(6R)-5-O-acetyl-2,6-anhydro-6-{[4-(sulfamoyloxy)piperidin-1-yl]sulfonyl}-L-glucitol
ZINC: ZINC000263621317
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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