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BioLiP

PDB CCD ID: X1G
Number of entries in BioLiP: 2
Chemical formula: C13 H17 N O3
InChI: InChI=1S/C13H17NO3/c1-9(2)5-13(15)14-7-10-3-4-11-12(6-10)17-8-16-11/h3-4,6,9H,5,7-8H2,1-2H3,(H,14,15)
InChIKey: NWXRYDNKTVYDSZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)CC(=O)NCc1ccc2OCOc2c1
OpenEye OEToolkits 2.0.7CC(C)CC(=O)NCc1ccc2c(c1)OCO2
ACDLabs 12.01c1cc(CNC(CC(C)C)=O)cc2c1OCO2
Name:N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-methylbutanamide
ZINC: ZINC000000285400
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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