SEQ2FUN

BioLiP

PDB CCD ID: G50
Number of entries in BioLiP: 5
Chemical formula: C15 H14 O5
InChI: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2
InChIKey: VGEREEWJJVICBM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CCC(=O)c2c(cc(cc2O)O)O)O
ACDLabs 10.04O=C(c1c(O)cc(O)cc1O)CCc2ccc(O)cc2
Name:3-(4-HYDROXYPHENYL)-1-(2,4,6-TRIHYDROXYPHENYL)PROPAN-1-ONE
ChEMBL: CHEMBL45068
DrugBank: DB07810
ZINC: ZINC000000047553
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).