BioLiP

PDB

BioLiP

PDB CCD ID:

1S1

Number of entries in BioLiP:

Chemical formula:

C12 H17 N9

InChI:

InChI=1S/C12H17N9/c1-4-12(5-2,6-13)20-10-17-9(14-3)18-11(19-10)21-8-15-7-16-21/h7-8H,4-5H2,1-3H3,(H2,14,17,18,19,20)

InChIKey:

AQTLNSKLZWRJEV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N#CC(Nc1nc(nc(n1)n2ncnc2)NC)(CC)CC
CACTVS 3.370	CCC(CC)(Nc1nc(NC)nc(n1)n2cncn2)C#N
OpenEye OEToolkits 1.7.6	CCC(CC)(C#N)Nc1nc(nc(n1)n2cncn2)NC

Name:

2-ethyl-2-{[4-(methylamino)-6-(1H-1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino}butanenitrile

ChEMBL:

CHEMBL2402509

ZINC:

ZINC000095921183

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).