BioLiP

PDB

BioLiP

PDB CCD ID:

KII

Number of entries in BioLiP:

Chemical formula:

C19 H17 N7 O

InChI:

InChI=1S/C19H17N7O/c1-25-12-14(13-6-9-20-10-7-13)18(24-25)19(27)22-17-11-16(23-26(17)2)15-5-3-4-8-21-15/h3-12H,1-2H3,(H,22,27)

InChIKey:

IRYCZIMTDZEPJM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(c2ccncc2)c(n1)C(=O)Nc3cc(nn3C)c4ccccn4
ACDLabs 12.01	Cn1nc(cc1NC(=O)c1nn(C)cc1c1ccncc1)c1ncccc1
OpenEye OEToolkits 2.0.7	Cn1cc(c(n1)C(=O)Nc2cc(nn2C)c3ccccn3)c4ccncc4

Name:

1-methyl-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-4-(pyridin-4-yl)-1H-pyrazole-3-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).