SEQ2FUN

BioLiP

PDB CCD ID: SGS
Number of entries in BioLiP: 0
Chemical formula: C17 H22 O10
InChI: InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1
InChIKey: XRKBRPFTFKKHEF-DGDBGZAXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cc(cc(c1O)OC)C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O
OpenEye OEToolkits 1.5.0COc1cc(cc(c1O)OC)\C=C\C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
CACTVS 3.341COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
CACTVS 3.341COc1cc(C=CC(=O)O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc(OC)c1O
ACDLabs 10.04O=C(OC1OC(C(O)C(O)C1O)CO)\C=C\c2cc(OC)c(O)c(OC)c2
Name:(E)-(2S,3R,4S,5S,6R)-TETRAHYDRO-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-2H-PYRAN-2-YL 3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)ACRYLATE;
1-O-SINAPOYL-BETA-D-GLUCOSE
ZINC: ZINC000004095571
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).