SEQ2FUN

BioLiP

PDB CCD ID: M55
Number of entries in BioLiP: 1
Chemical formula: C13 H16 O7
InChI: InChI=1S/C13H16O7/c14-8-9(15)11(20-12(17)10(8)16)13(18)19-6-7-4-2-1-3-5-7/h1-5,8-12,14-17H,6H2/t8-,9-,10+,11-,12-/m0/s1
InChIKey: MYEUFSLWFIOAGY-SVNGYHJRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)COC(=O)[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)O)O)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)COC(=O)C2C(C(C(C(O2)O)O)O)O
CACTVS 3.385O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)OCc2ccccc2
CACTVS 3.385O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(=O)OCc2ccccc2
Name:benzyl alpha-D-glucopyranuronate;
Benzyl D-glucuronoate
ZINC: ZINC000095921558
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).