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BioLiP

PDB CCD ID: 888
Number of entries in BioLiP: 2
Chemical formula: C21 H21 N3 O4 S
InChI: InChI=1S/C21H21N3O4S/c1-13(2)11-12-24-16-9-5-3-7-14(16)19(25)18(21(24)26)20-22-15-8-4-6-10-17(15)29(27,28)23-20/h3-10,13,25H,11-12H2,1-2H3,(H,22,23)
InChIKey: MQFPIRFODWNQIO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CCN1c2ccccc2C(=C(C1=O)C3=NS(=O)(=O)c4ccccc4N3)O
CACTVS 3.341CC(C)CCN1C(=O)C(=C(O)c2ccccc12)C3=N[S](=O)(=O)c4ccccc4N3
ACDLabs 10.04O=C3N(c4ccccc4C(O)=C3C2=NS(=O)(=O)c1ccccc1N2)CCC(C)C
Name:3-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2(1H)-one
ChEMBL: CHEMBL176058
DrugBank: DB07275
ZINC: ZINC000100035344
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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