SEQ2FUN

BioLiP

PDB CCD ID: 3MJ
Number of entries in BioLiP: 1
Chemical formula: C18 H28 O4
InChI: InChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-9-10-11-15(19)14-12-16(20)18(22)17(21)13-14/h12-13,20-22H,2-11H2,1H3
InChIKey: TXMSPHFHTXABMF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCC(=O)c1cc(O)c(O)c(O)c1
ACDLabs 12.01O=C(c1cc(O)c(O)c(O)c1)CCCCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCC(=O)c1cc(c(c(c1)O)O)O
Name:1-(3,4,5-trihydroxyphenyl)dodecan-1-one
ChEMBL: CHEMBL464854
ZINC: ZINC000044404427
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).