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BioLiP Library

PDB CCD ID: 3N0
Number of entries in BioLiP: 1
Chemical formula: C12 H16 O4
InChI: InChI=1S/C12H16O4/c1-2-3-4-5-9(13)8-6-10(14)12(16)11(15)7-8/h6-7,14-16H,2-5H2,1H3
InChIKey: IFYDUMLMLPWDRV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCC(=O)c1cc(c(c(c1)O)O)O
CACTVS 3.385CCCCCC(=O)c1cc(O)c(O)c(O)c1
ACDLabs 12.01O=C(c1cc(O)c(O)c(O)c1)CCCCC
Name:1-(3,4,5-trihydroxyphenyl)hexan-1-one
ZINC: ZINC000001676261
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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