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BioLiP

PDB CCD ID: Z3K
Number of entries in BioLiP: 1
Chemical formula: C12 H19 N O10 S
InChI: InChI=1S/C12H19NO10S/c1-5(14)20-4-8-9(17)10(21-6(2)15)11(22-7(3)16)12(23-8)24(13,18)19/h8-12,17H,4H2,1-3H3,(H2,13,18,19)/t8-,9-,10+,11-,12+/m1/s1
InChIKey: BMAFGBMWLRBIND-ZIQFBCGOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O)[S](N)(=O)=O
OpenEye OEToolkits 1.7.6CC(=O)OCC1C(C(C(C(O1)S(=O)(=O)N)OC(=O)C)OC(=O)C)O
CACTVS 3.370CC(=O)OC[CH]1O[CH]([CH](OC(C)=O)[CH](OC(C)=O)[CH]1O)[S](N)(=O)=O
ACDLabs 12.01O=S(=O)(N)C1OC(C(O)C(OC(=O)C)C1OC(=O)C)COC(=O)C
OpenEye OEToolkits 1.7.6CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S(=O)(=O)N)OC(=O)C)OC(=O)C)O
Name:(1S)-2,3,6-tri-O-acetyl-1,5-anhydro-1-sulfamoyl-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)(download the PDF file).
  • 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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