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BioLiP

PDB CCD ID: 0XY
Number of entries in BioLiP: 2
Chemical formula: C8 H14 F N O6
InChI: InChI=1S/C8H14FNO6/c1-3(12)10-4-5(13)6(14)8(9,2-11)16-7(4)15/h4-7,11,13-15H,2H2,1H3,(H,10,12)/t4-,5-,6+,7?,8-/m1/s1
InChIKey: FRZYHGPCSHDXIZ-JTFAZQEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(=O)N[C@H]1[C@@H](O)O[C@](F)(CO)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.6CC(=O)N[C@@H]1[C@H]([C@@H]([C@](O[C@H]1O)(CO)F)O)O
CACTVS 3.370CC(=O)N[CH]1[CH](O)O[C](F)(CO)[CH](O)[CH]1O
ACDLabs 12.01FC1(OC(O)C(NC(=O)C)C(O)C1O)CO
OpenEye OEToolkits 1.7.6CC(=O)NC1C(C(C(OC1O)(CO)F)O)O
Name:5-fluoro-N-acetyl-alpha-D-glucosamine;
N-[(2S,3R,4R,5S,6S)-6-fluoro-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]acetamide

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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