SEQ2FUN

BioLiP

PDB CCD ID: 9Y5
Number of entries in BioLiP: 1
Chemical formula: C16 H12 Cl N3 O2 S
InChI: InChI=1S/C16H12ClN3O2S/c1-10-15-16(20(18-10)12-6-4-5-11(17)9-12)13-7-2-3-8-14(13)23(21,22)19-15/h2-9,19H,1H3
InChIKey: PGEMRAFLCFQXOJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1nn(c2cccc(Cl)c2)c3c1N[S](=O)(=O)c4ccccc34
OpenEye OEToolkits 2.0.6Cc1c2c(n(n1)c3cccc(c3)Cl)-c4ccccc4S(=O)(=O)N2
Name:1-(3-chlorophenyl)-3-methyl-4~{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).