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BioLiP

PDB CCD ID: 28O
Number of entries in BioLiP: 2
Chemical formula: C16 H19 N O2
InChI: InChI=1S/C16H19NO2/c1-16(2,3)13-10-11(7-8-14(13)19-4)12-6-5-9-17-15(12)18/h5-10H,1-4H3,(H,17,18)
InChIKey: JFZKILSPVGSTPQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C2C(c1cc(c(OC)cc1)C(C)(C)C)=CC=CN2
CACTVS 3.385COc1ccc(cc1C(C)(C)C)C2=CC=CNC2=O
OpenEye OEToolkits 1.7.6CC(C)(C)c1cc(ccc1OC)C2=CC=CNC2=O
Name:3-(3-tert-butyl-4-methoxyphenyl)pyridin-2(1H)-one
ChEMBL: CHEMBL2324313
ZINC: ZINC000095581193
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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