BioLiP

PDB

BioLiP

PDB CCD ID:

IE7

Number of entries in BioLiP:

Chemical formula:

C21 H19 N7 O2

InChI:

InChI=1S/C21H19N7O2/c1-26-18(16(13-22-26)21(30)27-9-5-10-27)20(29)23-15-8-11-28-17(12-15)24-19(25-28)14-6-3-2-4-7-14/h2-4,6-8,11-13H,5,9-10H2,1H3,(H,23,29)

InChIKey:

REXMTIADIGLPDL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn4nc(nc4c3)c5ccccc5
OpenEye OEToolkits 2.0.7	Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccn4c(c3)nc(n4)c5ccccc5
ACDLabs 12.01	O=C(N1CCC1)c1cnn(C)c1C(=O)Nc1ccn2nc(nc2c1)c1ccccc1

Name:

4-(azetidine-1-carbonyl)-1-methyl-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-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).