SEQ2FUN

BioLiP

PDB CCD ID: D36
Number of entries in BioLiP: 1
Chemical formula: C20 H28 N8 O2 S
InChI: InChI=1S/C20H28N8O2S/c1-31(29,30)27(11-10-21)18-9-8-16(14-22-18)25-20-23-12-15-13-24-28(19(15)26-20)17-6-4-2-3-5-7-17/h8-9,12-14,17H,2-7,10-11,21H2,1H3,(H,23,25,26)
InChIKey: SZKRTTIHILIRKD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[S](=O)(=O)N(CCN)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
OpenEye OEToolkits 1.7.0CS(=O)(=O)N(CCN)c1ccc(cn1)Nc2ncc3cnn(c3n2)C4CCCCCC4
ACDLabs 12.01O=S(=O)(N(c1ncc(cc1)Nc2ncc3c(n2)n(nc3)C4CCCCCC4)CCN)C
Name:N-(2-aminoethyl)-N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide
ChEMBL: CHEMBL1825101
ZINC: ZINC000072182498
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).