SEQ2FUN

BioLiP

PDB CCD ID: 3NB
Number of entries in BioLiP: 1
Chemical formula: C14 H20 O4
InChI: InChI=1S/C14H20O4/c1-2-3-4-5-6-7-11(15)10-8-12(16)14(18)13(17)9-10/h8-9,16-18H,2-7H2,1H3
InChIKey: XPNDSNQZWXZZAW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCC(=O)c1cc(O)c(O)c(O)c1
OpenEye OEToolkits 1.9.2CCCCCCCC(=O)c1cc(c(c(c1)O)O)O
ACDLabs 12.01O=C(c1cc(O)c(O)c(O)c1)CCCCCCC
Name:1-(3,4,5-trihydroxyphenyl)octan-1-one
ChEMBL: CHEMBL464852
ZINC: ZINC000044404292
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).