BioLiP

PDB

BioLiP

PDB CCD ID:

J9C

Number of entries in BioLiP:

Chemical formula:

C21 H19 N7 O

InChI:

InChI=1S/C21H19N7O/c1-14-8-9-18(25-16-11-22-13-23-12-16)20(24-14)21(29)26-19-10-15(2)27-28(19)17-6-4-3-5-7-17/h3-13,25H,1-2H3,(H,26,29)

InChIKey:

DDESJCGZXKIHDE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cc1ccc(Nc2cncnc2)c(n1)C(=O)Nc1cc(C)nn1c1ccccc1
CACTVS 3.385	Cc1ccc(Nc2cncnc2)c(n1)C(=O)Nc3cc(C)nn3c4ccccc4
OpenEye OEToolkits 2.0.7	Cc1ccc(c(n1)C(=O)Nc2cc(nn2c3ccccc3)C)Nc4cncnc4

Name:

6-methyl-N-(3-methyl-1-phenyl-1H-pyrazol-5-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).