SEQ2FUN

BioLiP

PDB CCD ID: CUE
Number of entries in BioLiP: 9
Chemical formula: C15 H8 O5
InChI: InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
InChIKey: ZZIALNLLNHEQPJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1ccc2c(OC(=O)c3c2oc4cc(O)ccc34)c1
OpenEye OEToolkits 1.7.6c1cc2c(cc1O)oc-3c2C(=O)Oc4c3ccc(c4)O
ACDLabs 12.01O=C3Oc4cc(O)ccc4c2oc1c(ccc(O)c1)c23
Name:Coumestrol;
3,9-dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one
ChEMBL: CHEMBL30707
ZINC: ZINC000000001219
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).