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BioLiP Library

PDB CCD ID: VXW
Number of entries in BioLiP: 1
Chemical formula: C12 H15 N O2
InChI: InChI=1S/C12H15NO2/c1-9-3-5-11(6-4-9)8-13-12(15)7-10(2)14/h3-6H,7-8H2,1-2H3,(H,13,15)
InChIKey: VEIYXUWSYZVVJQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)CNC(=O)CC(=O)C
ACDLabs 12.01
CACTVS 3.385		CC(=O)CC(=O)NCc1ccc(C)cc1
Name:N-[(4-methylphenyl)methyl]-3-oxobutanamide
ZINC: ZINC000006814450
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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