BioLiP

PDB

BioLiP

PDB CCD ID:

UM8

Number of entries in BioLiP:

Chemical formula:

C19 H19 N5 O

InChI:

InChI=1S/C19H19N5O/c1-24-12-18(22-23-24)17-11-14(19(25)21-15-7-8-15)10-16(20-17)9-13-5-3-2-4-6-13/h2-6,10-12,15H,7-9H2,1H3,(H,21,25)

InChIKey:

NUQGANYMFKALLD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(nn1)c2cc(cc(Cc3ccccc3)n2)C(=O)NC4CC4
OpenEye OEToolkits 2.0.7	Cn1cc(nn1)c2cc(cc(n2)Cc3ccccc3)C(=O)NC4CC4

Name:

2-benzyl-N-cyclopropyl-6-(1-methyl-1H-1,2,3-triazol-4-yl)isonicotinamide;
~{N}-cyclopropyl-2-(1-methyl-1,2,3-triazol-4-yl)-6-(phenylmethyl)pyridine-4-carboxamide

ChEMBL:

CHEMBL4853265

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).