SEQ2FUN

BioLiP

PDB CCD ID: 20R
Number of entries in BioLiP: 3
Chemical formula: C20 H16 N4 O3 S
InChI: InChI=1S/C20H16N4O3S/c25-20(16-10-15-13-23-24-19(15)21-12-16)22-11-14-6-8-18(9-7-14)28(26,27)17-4-2-1-3-5-17/h1-10,12-13H,11H2,(H,22,25)(H,21,23,24)
InChIKey: GSOKXULJBKNHLF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c1ccccc1)c2ccc(cc2)CNC(=O)c3cc4cnnc4nc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4c[nH]nc4nc3
CACTVS 3.385O=C(NCc1ccc(cc1)[S](=O)(=O)c2ccccc2)c3cnc4n[nH]cc4c3
Name:N-[4-(phenylsulfonyl)benzyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
ChEMBL: CHEMBL3260347
ZINC: ZINC000095920880
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).