SEQ2FUN

BioLiP

PDB CCD ID: 20J
Number of entries in BioLiP: 4
Chemical formula: C8 H7 Cl N2 O2 S
InChI: InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)
InChIKey: GDLBFKVLRPITMI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=Nc2ccc(cc2S(=O)(=O)N1)Cl
CACTVS 3.385CC1=Nc2ccc(Cl)cc2[S](=O)(=O)N1
ACDLabs 12.01Clc1ccc2N=C(NS(=O)(=O)c2c1)C
Name:7-chloro-3-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide
ChEMBL: CHEMBL181
DrugBank: DB01119
ZINC: ZINC000003872277
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).