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Inhibitor Report for: TMR-S4

General
Type HaloTag-ligand, Sulfur Compound, Sulfonamide, Xanthene
Chemical_Nomenclature [9-[2-carboxy-5-[2-[2-[4-(methylsulfonylamino)butoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
Canonical SMILES CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCNS(=O)(=O)C
InChI InChI=1S/C34H42N4O8S/c1-37(2)24-9-12-27-30(21-24)46-31-22-25(38(3)4)10-13-28(31)32(27)29-20-23(8-11-26(29)34(40)41)33(39)35-15-17-45-19-18-44-16-7-6-14-36-47(5,42)43/h8-13,20-22,36H,6-7,14-19H2,1-5H3,(H-,35,39,40,41)/p+1
InChIKey DSUCSFUEKBFNJW-UHFFFAOYSA-O
Other name(s) IYU ; [9-[2-carboxy-5-[2-[2-[4-(methylsulfonylamino)butoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
________________________________________________________________________________________________
MW|667.79
Formula|C34H43N4O8S
CAS_number|
PubChem|
UniChem|DSUCSFUEKBFNJW-UHFFFAOYSA-O
IUPHAR|
Wikipedia|

Target
Families | TMR-S4 ligand of proteins in family: Haloalkane_dehalogenase-HLD2
Stucture | 1 structure: 7ZIX: X-ray structure of the haloalkane dehalogenase HaloTag7 bound to a butylmethanesulfonamide tetramethylrhodamine ligand (TMR-S4)
Protein | rhoso-halo1

References:
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