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BioLiP

PDB CCD ID: UL6
Number of entries in BioLiP: 1
Chemical formula: C13 H23 N O8
InChI: InChI=1S/C13H23NO8/c1-7(16)14-10-12(18)11(17)9(4-15)22-13(10)21-6-8-5-19-2-3-20-8/h8-13,15,17-18H,2-6H2,1H3,(H,14,16)/t8-,9+,10+,11+,12+,13+/m0/s1
InChIKey: WYEPHXYJGRPYCT-ZRFFIENRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)NC1C(C(C(OC1OCC2COCCO2)CO)O)O
OpenEye OEToolkits 2.0.7CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2COCCO2)CO)O)O
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@@H]2COCCO2
ACDLabs 12.01CC(=O)NC1C(O)C(O)C(CO)OC1OCC1COCCO1
CACTVS 3.385CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1OC[CH]2COCCO2
Name:[(2S)-1,4-dioxan-2-yl]methyl 2-acetamido-2-deoxy-beta-D-glucopyranoside
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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