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BioLiP

PDB CCD ID: UME
Number of entries in BioLiP: 1
Chemical formula: C19 H21 N5 O
InChI: InChI=1S/C19H21N5O/c1-4-20-19(25)15-10-16(13(2)14-8-6-5-7-9-14)21-17(11-15)18-12-24(3)23-22-18/h5-13H,4H2,1-3H3,(H,20,25)/t13-/m0/s1
InChIKey: LOEKXZDIARTPMM-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCNC(=O)c1cc(nc(c1)c2cn(C)nn2)[CH](C)c3ccccc3
CACTVS 3.385CCNC(=O)c1cc(nc(c1)c2cn(C)nn2)[C@@H](C)c3ccccc3
OpenEye OEToolkits 2.0.7CCNC(=O)c1cc(nc(c1)C(C)c2ccccc2)c3cn(nn3)C
Name:N-ethyl-2-(1-methyl-1H-1,2,3-triazol-4-yl)-6-(1-phenylethyl)isonicotinamide;
~{N}-ethyl-2-(1-methyl-1,2,3-triazol-4-yl)-6-(1-phenylethyl)pyridine-4-carboxamide
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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