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BioLiP

PDB CCD ID: TVD
Number of entries in BioLiP: 2
Chemical formula: C10 H18 N2 O6
InChI: InChI=1S/C10H18N2O6/c1-4(14)11-7-9(17)8(16)6(3-13)18-10(7)12-5(2)15/h6-10,13,16-17H,3H2,1-2H3,(H,11,14)(H,12,15)/t6-,7-,8-,9-,10-/m1/s1
InChIKey: MVMHZICMHUYFIW-VVULQXIFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O
OpenEye OEToolkits 2.0.7CC(=O)NC1C(C(C(OC1NC(=O)C)CO)O)O
OpenEye OEToolkits 2.0.7CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C)CO)O)O
CACTVS 3.385CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
ACDLabs 12.01O=C(C)NC1C(O)C(O)C(OC1NC(C)=O)CO
Name:N-acetyl-2-(acetylamino)-2-deoxy-beta-D-glucopyranosylamine
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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