SEQ2FUN

BioLiP

PDB CCD ID: SZS
Number of entries in BioLiP: 2
Chemical formula: C17 H22 O9
InChI: InChI=1S/C17H22O9/c1-23-17-15(22)16(14(21)11(8-18)25-17)26-13(20)7-12(19)24-9-10-5-3-2-4-6-10/h2-6,11,14-18,21-22H,7-9H2,1H3/t11-,14+,15-,16+,17-/m1/s1
InChIKey: NMJLHFMLSWSVNI-GNXUOLQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)CC(=O)OCc2ccccc2)[C@H]1O
OpenEye OEToolkits 2.0.7CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OC(=O)CC(=O)OCc2ccccc2)O
CACTVS 3.385CO[CH]1O[CH](CO)[CH](O)[CH](OC(=O)CC(=O)OCc2ccccc2)[CH]1O
ACDLabs 12.01C1(C(O)C(C(C(O1)CO)O)OC(=O)CC(=O)OCc2ccccc2)OC
OpenEye OEToolkits 2.0.7COC1C(C(C(C(O1)CO)O)OC(=O)CC(=O)OCc2ccccc2)O
Name:methyl 3-O-[3-(benzyloxy)-3-oxopropanoyl]-beta-D-galactopyranoside
ChEMBL: CHEMBL4749475
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).