SEQ2FUN

BioLiP

PDB CCD ID: A1EGY
Number of entries in BioLiP: 1
Chemical formula: C21 H20 O10
InChI: InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1
InChIKey: ZCOLJUOHXJRHDI-CMWLGVBASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C2=COc3cc(cc(c3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
CACTVS 3.385OC[CH]1O[CH](Oc2cc(O)c3C(=O)C(=COc3c2)c4ccc(O)cc4)[CH](O)[CH](O)[CH]1O
CACTVS 3.385OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C(=COc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7c1cc(ccc1C2=COc3cc(cc(c3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)O
Name:Genistin;
Genistein 7-O-glucoside
ChEMBL: CHEMBL486625
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).