SEQ2FUN

BioLiP

PDB CCD ID: A1EGW
Number of entries in BioLiP: 1
Chemical formula: C20 H18 O11
InChI: InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17-,20+/m1/s1
InChIKey: PZZRDJXEMZMZFD-BWYUNELBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)OC4C(C(C(CO4)O)O)O)O)O
OpenEye OEToolkits 2.0.7c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O
CACTVS 3.385O[CH]1CO[CH](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[CH](O)[CH]1O
CACTVS 3.385O[C@@H]1CO[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H]1O
Name:Quercetin 3-O-xyloside
ChEMBL: CHEMBL488198
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).