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BioLiP

PDB CCD ID: 1S1
Number of entries in BioLiP: 1
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:
SoftwareSMILES
ACDLabs 12.01N#CC(Nc1nc(nc(n1)n2ncnc2)NC)(CC)CC
CACTVS 3.370CCC(CC)(Nc1nc(NC)nc(n1)n2cncn2)C#N
OpenEye OEToolkits 1.7.6CCC(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, Peter L 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).

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