SEQ2FUN

BioLiP

PDB CCD ID: A1AJJ
Number of entries in BioLiP: 1
Chemical formula: C20 H16 F N5 O3 S
InChI: InChI=1S/C20H16FN5O3S/c1-12-6-7-15(30(28,29)26-18-5-3-2-4-17(18)21)9-16(12)20(27)24-14-8-13-10-23-25-19(13)22-11-14/h2-11,26H,1H3,(H,24,27)(H,22,23,25)
InChIKey: UAVUILPKGNHMHK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1ccccc1NS(=O)(=O)c1cc(c(C)cc1)C(=O)Nc1cc2cn[NH]c2nc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)Nc2cc3cn[nH]c3nc2)S(=O)(=O)Nc4ccccc4F
CACTVS 3.385Cc1ccc(cc1C(=O)Nc2cnc3[nH]ncc3c2)[S](=O)(=O)Nc4ccccc4F
Name:5-[(2-fluorophenyl)sulfamoyl]-2-methyl-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzamide
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).