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BioLiP

PDB CCD ID: PX7
Number of entries in BioLiP: 4
Chemical formula: C8 H8 N2 O3 S
InChI: InChI=1S/C8H8N2O3S/c1-10-6-4-2-3-5-7(6)14(12,13)9-8(10)11/h2-5H,1H3,(H,9,11)
InChIKey: RQCMUVKZNMGOOY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=O)N[S](=O)(=O)c2ccccc12
ACDLabs 12.01N2S(c1ccccc1N(C2=O)C)(=O)=O
OpenEye OEToolkits 2.0.7CN1c2ccccc2S(=O)(=O)NC1=O
Name:4-methyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione
ChEMBL: CHEMBL4521083
ZINC: ZINC000015443491
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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