SEQ2FUN

BioLiP

PDB CCD ID: T94
Number of entries in BioLiP: 1
Chemical formula: C15 H22 O4
InChI: InChI=1S/C15H22O4/c1-2-3-4-5-6-7-8-12(16)11-9-13(17)15(19)14(18)10-11/h9-10,17-19H,2-8H2,1H3
InChIKey: NVFRHTFJDGAFQS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCCC(=O)c1cc(c(c(c1)O)O)O
ACDLabs 12.01O=C(c1cc(O)c(O)c(O)c1)CCCCCCCC
CACTVS 3.370CCCCCCCCC(=O)c1cc(O)c(O)c(O)c1
Name:1-(3,4,5-trihydroxyphenyl)nonan-1-one
ChEMBL: CHEMBL464853
ZINC: ZINC000044404423
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).