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BioLiP

PDB CCD ID: 3TJ
Number of entries in BioLiP: 4
Chemical formula: C9 H11 F N2 O2 S
InChI: InChI=1S/C9H11FN2O2S/c1-2-12-6-11-15(13,14)9-5-7(10)3-4-8(9)12/h3-5,11H,2,6H2,1H3
InChIKey: MALNTEMXARBOND-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCN1CN[S](=O)(=O)c2cc(F)ccc12
ACDLabs 12.01Fc1ccc2c(c1)S(=O)(=O)NCN2CC
OpenEye OEToolkits 1.7.2CCN1CNS(=O)(=O)c2c1ccc(c2)F
Name:4-ethyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
ChEMBL: CHEMBL411612
ZINC: ZINC000028656079
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).
  • 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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