SEQ2FUN

BioLiP

PDB CCD ID: IZD
Number of entries in BioLiP: 1
Chemical formula: C23 H26 N4 O6 S
InChI: InChI=1S/C23H26N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,18-20H,11-13H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/t18-,19-,20-/m0/s1
InChIKey: UILYPHAKDBTKQV-UFYCRDLUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)C(N)=O
OpenEye OEToolkits 1.5.0CC(=O)NC(Cc1ccccc1)C(=O)NC(Cc2ccc(cc2)C3CC(=O)NS3(=O)=O)C(=O)N
ACDLabs 10.04O=C3NS(=O)(=O)C(c1ccc(cc1)CC(C(=O)N)NC(=O)C(NC(=O)C)Cc2ccccc2)C3
CACTVS 3.341CC(=O)N[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccc(cc2)[CH]3CC(=O)N[S]3(=O)=O)C(N)=O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)NS3(=O)=O)C(=O)N
Name:ISOTHIAZOLIDINONE ANALOG
ChEMBL: CHEMBL382311
DrugBank: DB08003
ZINC: ZINC000013674403
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).