BioLiP

PDB

BioLiP

PDB CCD ID:

7SD

Number of entries in BioLiP:

Chemical formula:

C23 H25 N7 O

InChI:

InChI=1S/C23H25N7O/c1-16-10-22(24)28-17(2)21(16)12-25-23(31)20-11-27-30(15-20)14-19-6-4-18(5-7-19)13-29-9-3-8-26-29/h3-11,15H,12-14H2,1-2H3,(H2,24,28)(H,25,31)

InChIKey:

OINOKQVNBGAIMA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(N)nc(C)c1CNC(=O)c2cnn(Cc3ccc(Cn4cccn4)cc3)c2
ACDLabs 12.01	Cc1c(c(C)nc(c1)N)CNC(c4cnn(Cc3ccc(Cn2nccc2)cc3)c4)=O
OpenEye OEToolkits 2.0.6	Cc1cc(nc(c1CNC(=O)c2cnn(c2)Cc3ccc(cc3)Cn4cccn4)C)N

Name:

N-[(6-amino-2,4-dimethylpyridin-3-yl)methyl]-1-({4-[(1H-pyrazol-1-yl)methyl]phenyl}methyl)-1H-pyrazole-4-carboxamide

ChEMBL:

CHEMBL3907471

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).