BioLiP

PDB

BioLiP

PDB CCD ID:

ILN

Number of entries in BioLiP:

Chemical formula:

C21 H20 N8 O3

InChI:

InChI=1S/C21H20N8O3/c1-27-18(15(12-23-27)21(31)28-7-9-32-10-8-28)20(30)24-16-11-17-25-19(26-29(17)13-22-16)14-5-3-2-4-6-14/h2-6,11-13H,7-10H2,1H3,(H,24,30)

InChIKey:

PWLNXLRJJMPAHO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(c1cnn(C)c1C(=O)Nc1cc2nc(nn2cn1)c1ccccc1)N1CCOCC1
CACTVS 3.385	Cn1ncc(C(=O)N2CCOCC2)c1C(=O)Nc3cc4nc(nn4cn3)c5ccccc5
OpenEye OEToolkits 2.0.7	Cn1c(c(cn1)C(=O)N2CCOCC2)C(=O)Nc3cc4nc(nn4cn3)c5ccccc5

Name:

1-methyl-4-(morpholine-4-carbonyl)-N-[(4S)-2-phenyl[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).