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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP Library

PDB CCD ID: HFZ
Number of entries in BioLiP: 5
Chemical formula: C8 H8 F3 N3 O4 S2
InChI: InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)
InChIKey: DMDGGSIALPNSEE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1C(F)(F)F
OpenEye OEToolkits 1.7.0c1c(c(cc2c1NCNS2(=O)=O)S(=O)(=O)N)C(F)(F)F
ACDLabs 11.02FC(F)(F)c2c(cc1c(NCNS1(=O)=O)c2)S(=O)(=O)N
Name:6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
ChEMBL: CHEMBL1763
DrugBank: DB00774
ZINC: ZINC000000897225

Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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