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BioLiP

PDB CCD ID: 3KY
Number of entries in BioLiP: 8
Chemical formula: C20 H25 N O2
InChI: InChI=1S/C20H25NO2/c1-20(2)10-8-14(9-11-20)12-16-13-17(22)18(19(23)21-16)15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3,(H2,21,22,23)
InChIKey: WKDRRKVUJLNFSR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C2C(c1ccccc1)=C(O)C=C(N2)CC3CCC(C)(C)CC3
OpenEye OEToolkits 1.7.6CC1(CCC(CC1)CC2=CC(=C(C(=O)N2)c3ccccc3)O)C
CACTVS 3.385CC1(C)CCC(CC1)CC2=CC(=C(C(=O)N2)c3ccccc3)O
Name:6-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-3-phenylpyridin-2(1H)-one
ChEMBL: CHEMBL3597020
ZINC: ZINC000222802300
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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