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BioLiP Library

PDB CCD ID: BWM
Number of entries in BioLiP: 1
Chemical formula: C13 H16 N4 O
InChI: InChI=1S/C13H16N4O/c1-9-15-16-10(2)17(9)13-7-5-4-6-12(13)8-14-11(3)18/h4-7H,8H2,1-3H3,(H,14,18)
InChIKey: FLTCDBPTYKZRMD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)NCc1ccccc1n2c(C)nnc2C
ACDLabs 12.01c2c(c(n1c(nnc1C)C)ccc2)CNC(=O)C
OpenEye OEToolkits 2.0.6Cc1nnc(n1c2ccccc2CNC(=O)C)C
Name:N-{[2-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)phenyl]methyl}acetamide
ChEMBL: CHEMBL4576037
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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