SEQ2FUN

BioLiP

PDB CCD ID: 9Y8
Number of entries in BioLiP: 1
Chemical formula: C16 H12 F N3 O2 S
InChI: InChI=1S/C16H12FN3O2S/c1-20-16-14(10-6-8-11(17)9-7-10)18-19-15(16)12-4-2-3-5-13(12)23(20,21)22/h2-9H,1H3,(H,18,19)
InChIKey: OSQLSVPHQBUWFI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1c2c([nH]nc2c3ccc(F)cc3)c4ccccc4[S]1(=O)=O
OpenEye OEToolkits 2.0.6CN1c2c([nH]nc2c3ccc(cc3)F)-c4ccccc4S1(=O)=O
Name:3-(4-fluorophenyl)-4-methyl-1~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide
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).