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BioLiP

PDB CCD ID: 4ZG
Number of entries in BioLiP: 1
Chemical formula: C19 H27 N7 O2 S
InChI: InChI=1S/C19H27N7O2S/c1-12(2)26-13(3)23-14-10-21-17(9-15(14)26)24-16-7-8-20-18(25-16)22-11-19(4,5)29(6,27)28/h7-10,12H,11H2,1-6H3,(H2,20,21,22,24,25)
InChIKey: FYQBREXHKBTBID-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c21nc(C)n(C(C)C)c1cc(nc2)Nc3ccnc(n3)NCC(C)(C)S(=O)(=O)C
OpenEye OEToolkits 1.9.2Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)NCC(C)(C)S(=O)(=O)C
CACTVS 3.385CC(C)n1c(C)nc2cnc(Nc3ccnc(NCC(C)(C)[S](C)(=O)=O)n3)cc12
Name:N~2~-[2-methyl-2-(methylsulfonyl)propyl]-N~4~-[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]pyrimidine-2,4-diamine
ChEMBL: CHEMBL3735782
ZINC: ZINC000222752073
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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