BioLiP

PDB

BioLiP

PDB CCD ID:

KA6

Number of entries in BioLiP:

Chemical formula:

C20 H24 N8 O3

InChI:

InChI=1S/C20H24N8O3/c1-25-17(15(13-21-25)19(30)26-8-10-31-11-9-26)18(29)22-14-4-7-28-16(12-14)23-20(24-28)27-5-2-3-6-27/h4,7,12-13H,2-3,5-6,8-11H2,1H3,(H,22,29)

InChIKey:

CYTHALBFRRATMJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1c(c(cn1)C(=O)N2CCOCC2)C(=O)Nc3ccn4c(c3)nc(n4)N5CCCC5
ACDLabs 12.01	O=C(c1cnn(C)c1C(=O)Nc1cc2nc(nn2cc1)N1CCCC1)N1CCOCC1
CACTVS 3.385	Cn1ncc(C(=O)N2CCOCC2)c1C(=O)Nc3ccn4nc(nc4c3)N5CCCC5

Name:

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