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BioLiP

PDB CCD ID: Q77
Number of entries in BioLiP: 5
Chemical formula: C9 H10 N2 O3 S
InChI: InChI=1S/C9H10N2O3S/c1-5-3-6(2)8-7(4-5)15(13,14)11-9(12)10-8/h3-4H,1-2H3,(H2,10,11,12)
InChIKey: OLDBDPLNTRFOOO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(c2c(c1)S(=O)(=O)NC(=O)N2)C
CACTVS 3.385Cc1cc(C)c2NC(=O)N[S](=O)(=O)c2c1
ACDLabs 12.01Cc1cc2c(c(C)c1)NC(NS2(=O)=O)=O
Name:5,7-dimethyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione
ChEMBL: CHEMBL4587101
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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