SEQ2FUN

BioLiP

PDB CCD ID: 4ZH
Number of entries in BioLiP: 1
Chemical formula: C19 H26 N6 O3 S
InChI: InChI=1S/C19H26N6O3S/c1-12(2)25-13(3)22-14-10-21-17(9-15(14)25)23-16-7-8-20-18(24-16)28-11-19(4,5)29(6,26)27/h7-10,12H,11H2,1-6H3,(H,20,21,23,24)
InChIKey: SHYWETJFHVMCJS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)OCC(C)(C)S(=O)(=O)C
CACTVS 3.385CC(C)n1c(C)nc2cnc(Nc3ccnc(OCC(C)(C)[S](C)(=O)=O)n3)cc12
Name:2-methyl-N-[2-(2-methyl-2-methylsulfonyl-propoxy)pyrimidin-4-yl]-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine
ChEMBL: CHEMBL3736210
ZINC: ZINC000263621040
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).