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BioLiP

PDB CCD ID: L7Z
Number of entries in BioLiP: 2
Chemical formula: C14 H16 O2
InChI: InChI=1S/C14H16O2/c1-10-3-5-11(6-4-10)9-14(2)12(15)7-8-13(14)16/h3-6H,7-9H2,1-2H3
InChIKey: XPAGRKMTCCCSPR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)CC2(C(=O)CCC2=O)C
CACTVS 3.385Cc1ccc(CC2(C)C(=O)CCC2=O)cc1
Name:2-methyl-2-[(4-methylphenyl)methyl]cyclopentane-1,3-dione
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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