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BioLiP

PDB CCD ID: VFW
Number of entries in BioLiP: 6
Chemical formula: C22 H25 N5 O3
InChI: InChI=1S/C22H25N5O3/c1-3-18-6-4-5-7-20(18)30-14-22(29)26(13-21(28)23-2)12-17-8-10-19(11-9-17)27-16-24-15-25-27/h4-11,15-16H,3,12-14H2,1-2H3,(H,23,28)
InChIKey: DUJWKHCSHDYNGS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1ccccc1OCC(=O)N(Cc2ccc(cc2)n3cncn3)CC(=O)NC
CACTVS 3.385CCc1ccccc1OCC(=O)N(CC(=O)NC)Cc2ccc(cc2)n3cncn3
Name:2-[2-(2-ethylphenoxy)ethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-~{N}-methyl-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).
  • 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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