SEQ2FUN

BioLiP

PDB CCD ID: B0R
Number of entries in BioLiP: 2
Chemical formula: C17 H17 F2 N5 O4 S
InChI: InChI=1S/C17H17F2N5O4S/c1-3-6-29(26,27)24-12-5-4-11(18)13(14(12)19)16(25)21-9-7-10-15(20-8-9)22-23-17(10)28-2/h4-5,7-8,24H,3,6H2,1-2H3,(H,21,25)(H,20,22,23)
InChIKey: PFHJLTOLXWXCJH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(Nc1ccc(F)c(c1F)C(=O)Nc2cc3c(OC)nnc3nc2)CCC
OpenEye OEToolkits 1.7.2CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)Nc2cc3c([nH]nc3nc2)OC)F
CACTVS 3.370CCC[S](=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3n[nH]c(OC)c3c2)c1F
Name:2,6-difluoro-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-[(propylsulfonyl)amino]benzamide
ChEMBL: CHEMBL1822067
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).