BioLiP

PDB

BioLiP

PDB CCD ID:

A1JAF

Number of entries in BioLiP:

Chemical formula:

C18 H20 N10 O

InChI:

InChI=1S/C18H20N10O/c1-9-11(7-28(4)26-9)23-18-15(16(19)29)24-14(17(20-2)25-18)10-5-21-6-12-13(10)22-8-27(12)3/h5-8H,1-4H3,(H2,19,29)(H2,20,23,25)

InChIKey:

BUGHKAJGIGJJGX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(cn(n1)C)Nc2c(nc(c(n2)NC)c3cncc4c3ncn4C)C(=O)N
CACTVS 3.385	CNc1nc(Nc2cn(C)nc2C)c(nc1c3cncc4n(C)cnc34)C(N)=O

Name:

3-[(1,3-dimethylpyrazol-4-yl)amino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-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).