SEQ2FUN

BioLiP

PDB CCD ID: G7G
Number of entries in BioLiP: 2
Chemical formula: C21 H18 O11
InChI: InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)11-7-30-13-6-10(5-12(23)14(13)15(11)24)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
InChIKey: JIVINIISUDEORF-ZFORQUDYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1C2=COc3cc(cc(c3C2=O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O
CACTVS 3.385O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)Oc2cc(O)c3c(OC=C(C3=O)c4ccc(O)cc4)c2
OpenEye OEToolkits 1.7.6c1cc(ccc1C2=COc3cc(cc(c3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)Oc2cc(O)c3c(OC=C(C3=O)c4ccc(O)cc4)c2
Name:Genistein-7-O-glucuronide
ChEMBL: CHEMBL3527014
ZINC: ZINC000034774793
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).