BioLiP

PDB

BioLiP

PDB CCD ID:

UME

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	CCNC(=O)c1cc(nc(c1)c2cn(C)nn2)[CH](C)c3ccccc3
CACTVS 3.385	CCNC(=O)c1cc(nc(c1)c2cn(C)nn2)[C@@H](C)c3ccccc3
OpenEye OEToolkits 2.0.7	CCNC(=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, Lydia 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).