MRC71

Type : HaloTag-ligand, Organochlorine

Chemical_Nomenclature : (2~{S},4~{S})-1-[(3~{S})-3-azanyl-3-(2-methoxyphenyl)propanoyl]-~{N}-[(2~{R})-1-[2-[2-[2-[2-(6-chloranylhexoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]-4-cyclohexyl-pyrrolidine-2-carboxamide

Canonical SMILES : COc1ccccc1[C@H](CC(=O)N2C[C@@H](C[C@H]2C(=O)N[C@H](Cc3ccncc3)C(=O)NCCOCCOCCOCCOCCCCCCCl)C4CCCCC4)N

InChI : InChI=1S\/C43H66ClN5O8\/c1-53-40-14-8-7-13-36(40)37(45)31-41(50)49-32-35(34-11-5-4-6-12-34)30-39(49)43(52)48-38(29-33-15-18-46-19-16-33)42(51)47-20-22-55-24-26-57-28-27-56-25-23-54-21-10-3-2-9-17-44\/h7-8,13-16,18-19,34-35,37-39H,2-6,9-12,17,20-32,45H2,1H3,(H,47,51)(H,48,52)\/t35-,37+,38-,39+\/m1\/s1

InChIKey : NRBOBAOLCBJHID-ZACWFTDDSA-N

Other name(s) : A1JC1  ||  (2~{S},4~{S})-1-[(3~{S})-3-azanyl-3-(2-methoxyphenyl)propanoyl]-~{N}-[(2~{R})-1-[2-[2-[2-[2-(6-chloranylhexoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]-4-cyclohexyl-pyrrolidine-2-carboxamide

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Families : MRC71 ligand of proteins in family
Haloalkane_dehalogenase-HLD2

Structure :
9R40

Protein :
rhoso-halo1