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BioLiP

PDB CCD ID: 9TE
Number of entries in BioLiP: 5
Chemical formula: C17 H18 N2 O4 S
InChI: InChI=1S/C17H18N2O4S/c1-22-13-3-2-4-14(9-13)23-15-7-8-16-17(10-15)24(20,21)18-11-19(16)12-5-6-12/h2-4,7-10,12,18H,5-6,11H2,1H3
InChIKey: CTMHATKTIDUKBM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cccc(c1)Oc2ccc3c(c2)S(=O)(=O)NCN3C4CC4
CACTVS 3.385COc1cccc(Oc2ccc3N(CN[S](=O)(=O)c3c2)C4CC4)c1
Name:4-cyclopropyl-7-(3-methoxyphenoxy)-2,3-dihydro-1$l^{6},2,4-benzothiadiazine 1,1-dioxide
ChEMBL: CHEMBL4091984
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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