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BioLiP

PDB CCD ID: UM5
Number of entries in BioLiP: 1
Chemical formula: C18 H19 N5 O2
InChI: InChI=1S/C18H19N5O2/c1-3-19-18(24)13-7-8-17(25-12-14-6-4-5-9-20-14)15(10-13)16-11-23(2)22-21-16/h4-11H,3,12H2,1-2H3,(H,19,24)
InChIKey: PXCVJESJJFPBNT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCNC(=O)c1ccc(OCc2ccccn2)c(c1)c3cn(C)nn3
OpenEye OEToolkits 2.0.7CCNC(=O)c1ccc(c(c1)c2cn(nn2)C)OCc3ccccn3
Name:N-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy)benzamide;
~{N}-ethyl-3-(1-methyl-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy)benzamide
ChEMBL: CHEMBL4853894
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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