BioLiP

PDB

BioLiP

PDB CCD ID:

IG1

Number of entries in BioLiP:

Chemical formula:

C18 H19 N7 O2

InChI:

InChI=1S/C18H19N7O2/c1-23-15(10-14(22-23)13-6-3-4-7-19-13)21-17(26)16-12(11-20-24(16)2)18(27)25-8-5-9-25/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,21,26)

InChIKey:

NSPOMBFWRXNIDE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cn1nc(cc1NC(=O)c1c(cnn1C)C(=O)N1CCC1)c1ncccc1
OpenEye OEToolkits 2.0.7	Cn1c(cc(n1)c2ccccn2)NC(=O)c3c(cnn3C)C(=O)N4CCC4
CACTVS 3.385	Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cc(nn3C)c4ccccn4

Name:

4-(azetidine-1-carbonyl)-1-methyl-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-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).