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BioLiP

PDB CCD ID: 3XM
Number of entries in BioLiP: 1
Chemical formula: C17 H19 N O4
InChI: InChI=1S/C17H19NO4/c1-2-3-4-5-14(20)15-16(21)13(10-18-17(15)22)11-6-8-12(19)9-7-11/h6-10,19H,2-5H2,1H3,(H2,18,21,22)
InChIKey: NUFZHWWYFUWCIM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCC(=O)C1=C(C(=CNC1=O)c2ccc(cc2)O)O
CACTVS 3.385CCCCCC(=O)C1=C(O)C(=CNC1=O)c2ccc(O)cc2
ACDLabs 12.01O=C(C1=C(O)C(=CNC1=O)c2ccc(O)cc2)CCCCC
Name:3-hexanoyl-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2(1H)-one
ZINC: ZINC000230506629
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).
  • 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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