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Inhibitor Report for: TMR-T4

General
Type HaloTag-ligand
Chemical_Nomenclature [9-[2-carboxy-5-[2-[2-[4-(trifluoromethylsulfonylamino)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(F)(F)F
InChI InChI=1S/C34H39F3N4O8S/c1-40(2)23-8-11-26-29(20-23)49-30-21-24(41(3)4)9-12-27(30)31(26)28-19-22(7-10-25(28)33(43)44)32(42)38-14-16-48-18-17-47-15-6-5-13-39-50(45,46)34(35,36)37/h7-12,19-21,39H,5-6,13-18H2,1-4H3,(H-,38,42,43,44)/p+1
InChIKey CKSQAQHVRBNIHM-UHFFFAOYSA-O
Other name(s) IYE ; [9-[2-carboxy-5-[2-[2-[4-(trifluoromethylsulfonylamino)butoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
________________________________________________________________________________________________
MW|721.76
Formula|C34H40F3N4O8S
CAS_number|
PubChem|
UniChem|CKSQAQHVRBNIHM-UHFFFAOYSA-O
IUPHAR|
Wikipedia|

Target
Families | TMR-T4 ligand of proteins in family: Haloalkane_dehalogenase-HLD2
Stucture | 1 structure: 7ZIW: X-ray structure of the haloalkane dehalogenase HaloTag7 bound to a butyltrifluoromethanesulfonamide tetramethylrhodamine ligand (TMR-T4)
Protein | rhoso-halo1

References:
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