SEQ2FUN

BioLiP

PDB CCD ID: F1S
Number of entries in BioLiP: 1
Chemical formula: C20 H23 Cl N8 O3 S
InChI: InChI=1S/C20H23ClN8O3S/c1-11-25-19(28-20(22)26-11)15-7-13(12-3-5-32-6-4-12)9-24-18(15)27-14-8-16(17(21)23-10-14)29-33(2,30)31/h7-10,12,29H,3-6H2,1-2H3,(H,24,27)(H2,22,25,26,28)
InChIKey: FLBPZSHGOYHCPK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1nc(nc(n1)N)c2cc(cnc2Nc3cc(c(nc3)Cl)NS(=O)(=O)C)C4CCOCC4
CACTVS 3.370Cc1nc(N)nc(n1)c2cc(cnc2Nc3cnc(Cl)c(N[S](C)(=O)=O)c3)C4CCOCC4
ACDLabs 12.01O=S(=O)(Nc1cc(cnc1Cl)Nc3ncc(cc3c2nc(nc(n2)N)C)C4CCOCC4)C
Name:N-(5-{[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl]amino}-2-chloropyridin-3-yl)methanesulfonamide
ChEMBL: CHEMBL2206907
ZINC: ZINC000095559062
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).