SEQ2FUN

BioLiP

PDB CCD ID: RI8
Number of entries in BioLiP: 2
Chemical formula: C16 H15 F2 N5 O3 S2
InChI: InChI=1S/C16H15F2N5O3S2/c1-2-5-28(25,26)23-10-4-3-9(17)13(11(10)18)22-16(24)8-6-27-14-12(8)20-7-21-15(14)19/h3-4,6-7,23H,2,5H2,1H3,(H,22,24)(H2,19,20,21)
InChIKey: WWRQXSNKYPVJOU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(Nc1ccc(F)c(c1F)NC(=O)c2c3ncnc(c3sc2)N)CCC
CACTVS 3.370CCC[S](=O)(=O)Nc1ccc(F)c(NC(=O)c2csc3c(N)ncnc23)c1F
OpenEye OEToolkits 1.7.6CCCS(=O)(=O)Nc1ccc(c(c1F)NC(=O)c2csc3c2ncnc3N)F
Name:4-amino-N-{2,6-difluoro-3-[(propylsulfonyl)amino]phenyl}thieno[3,2-d]pyrimidine-7-carboxamide
ChEMBL: CHEMBL2047876
ZINC: ZINC000084669114

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).