SEQ2FUN

BioLiP

PDB CCD ID: 4YW
Number of entries in BioLiP: 1
Chemical formula: C20 H27 N7 O2 S
InChI: InChI=1S/C20H27N7O2S/c1-13(2)27-14(3)23-16-12-22-19(11-17(16)27)24-18-5-8-21-20(25-18)26-9-6-15(7-10-26)30(4,28)29/h5,8,11-13,15H,6-7,9-10H2,1-4H3,(H,21,22,24,25)
InChIKey: UMJAMNNZTJYPHO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)N4CCC(CC4)S(=O)(=O)C
CACTVS 3.385CC(C)n1c(C)nc2cnc(Nc3ccnc(n3)N4CCC(CC4)[S](C)(=O)=O)cc12
ACDLabs 12.01c21nc(C)n(C(C)C)c1cc(nc2)Nc3ccnc(n3)N4CCC(CC4)S(C)(=O)=O
Name:2-methyl-N-{2-[4-(methylsulfonyl)piperidin-1-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine
ChEMBL: CHEMBL3735045
ZINC: ZINC000263621098
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).