BioLiP

PDB

BioLiP

PDB CCD ID:

KE6

Number of entries in BioLiP:

Chemical formula:

C17 H19 N7 O

InChI:

InChI=1S/C17H19N7O/c1-11(2)24-7-6-15(23-24)22-17(25)16-14(5-4-12(3)20-16)21-13-8-18-10-19-9-13/h4-11,21H,1-3H3,(H,22,23,25)

InChIKey:

STOYVUDXBUTBHU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)n1ccc(NC(=O)c2nc(C)ccc2Nc3cncnc3)n1
ACDLabs 12.01	CC(C)n1ccc(NC(=O)c2nc(C)ccc2Nc2cncnc2)n1
OpenEye OEToolkits 2.0.7	Cc1ccc(c(n1)C(=O)Nc2ccn(n2)C(C)C)Nc3cncnc3

Name:

6-methyl-N-[1-(propan-2-yl)-1H-pyrazol-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-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).