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BioLiP Library

PDB CCD ID: AJO
Number of entries in BioLiP: 2
Chemical formula: C11 H14 N4 O
InChI: InChI=1S/C11H14N4O/c1-9-4-3-5-10(13-9)14-11(16)8-15(2)7-6-12/h3-5H,7-8H2,1-2H3,(H,13,14,16)
InChIKey: HQGFIXPFALUWCM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cccc(n1)NC(=O)CN(C)CC#N
CACTVS 3.385CN(CC#N)CC(=O)Nc1cccc(C)n1
Name:2-[cyanomethyl(methyl)amino]-N-(6-methylpyridin-2-yl)ethanamide
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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