SEQ2FUN

BioLiP

PDB CCD ID: ZMB
Number of entries in BioLiP: 1
Chemical formula: C13 H23 N O8
InChI: InChI=1S/C13H23NO8/c1-6(12(19)20-3)5-21-13-9(14-7(2)16)11(18)10(17)8(4-15)22-13/h6,8-11,13,15,17-18H,4-5H2,1-3H3,(H,14,16)/t6-,8+,9+,10+,11+,13+/m0/s1
InChIKey: LMSXTPOWCBFQKY-BCPRKZQJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)[CH](C)CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O
CACTVS 3.385COC(=O)[C@@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
ACDLabs 12.01O=C(OC)C(C)COC1OC(CO)C(O)C(O)C1NC(C)=O
OpenEye OEToolkits 2.0.7CC(COC1C(C(C(C(O1)CO)O)O)NC(=O)C)C(=O)OC
OpenEye OEToolkits 2.0.7C[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)C(=O)OC
Name:methyl (2S)-3-[(2-acetamido-2-deoxy-beta-D-glucopyranosyl)oxy]-2-methylpropanoate
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).