BioLiP

PDB

BioLiP

PDB CCD ID:

IWK

Number of entries in BioLiP:

Chemical formula:

C18 H21 N9 O3

InChI:

InChI=1S/C18H21N9O3/c1-24-15(12(10-20-24)17(29)25-3-2-4-25)16(28)21-13-9-14-22-18(23-27(14)11-19-13)26-5-7-30-8-6-26/h9-11H,2-8H2,1H3,(H,21,28)

InChIKey:

ULXMRVJZCZWQMM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3cc4nc(nn4cn3)N5CCOCC5
CACTVS 3.385	Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cc4nc(nn4cn3)N5CCOCC5
ACDLabs 12.01	O=C(N1CCC1)c1cnn(C)c1C(=O)Nc1cc2nc(nn2cn1)N1CCOCC1

Name:

4-(azetidine-1-carbonyl)-1-methyl-N-[(4S)-2-(morpholin-4-yl)[1,2,4]triazolo[1,5-c]pyrimidin-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).