SEQ2FUN

BioLiP

PDB CCD ID: DFS
Number of entries in BioLiP: 2
Chemical formula: C16 H15 F2 N5 O3 S
InChI: InChI=1S/C16H15F2N5O3S/c1-2-5-27(25,26)23-11-4-3-10(17)13(14(11)18)16(24)22-9-6-12-15(19-7-9)21-8-20-12/h3-4,6-8,23H,2,5H2,1H3,(H,22,24)(H,19,20,21)
InChIKey: CWDHWLRBSAIDBH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(Nc1ccc(F)c(c1F)C(=O)Nc2cc3c(nc2)ncn3)CCC
CACTVS 3.385CCC[S](=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3nc[nH]c3c2)c1F
OpenEye OEToolkits 1.7.6CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)Nc2cc3c(nc2)nc[nH]3)F
Name:2,6-difluoro-N-(1H-imidazo[4,5-b]pyridin-6-yl)-3-[(propylsulfonyl)amino]benzamide
ChEMBL: CHEMBL1945163
ZINC: ZINC000082154044
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).