FAUC50

FAUC50
Names
	Preferred IUPAC name 5-[(1R)-2-{[2-(4-{3-[(2-Aminoethyl)disulfanyl]propoxy}-3-methoxyphenyl)ethyl]amino}-1-hydroxyethyl]-8-hydroxyquinolin-2(1H)-one
Identifiers
CAS Number	1273593-86-4;
3D model (JSmol)	Interactive image;
ChemSpider	88297722;
PubChem CID	102262218;
UNII	CE67FN5E7V ;
CompTox Dashboard (EPA)	DTXSID101104232 ;
	InChI InChI=1S/C25H33N3O5S2/c1-32-23-15-17(3-7-22(23)33-12-2-13-34-35-14-10-26)9-11-27-16-21(30)18-4-6-20(29)25-19(18)5-8-24(31)28-25/h3-8,15,21,27,29-30H,2,9-14,16,26H2,1H3,(H,28,31)/t21-/m0/s1 Key: MQROXSOVKCABJV-NRFANRHFSA-N;
	SMILES O=C1NC2=C(C([C@@H](O)CNCCC3=CC=C(OCCCSSCCN)C(OC)=C3)=CC=C2O)C=C1;
Properties
Chemical formula	C25H33N3O5S2
Molar mass	519.67 g·mol−1
	Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa). Infobox references

FAUC50 is a covalent agonist that was used to obtain a bound structure of the β₂ adrenoceptor, by designing a mutant form of the receptor with an amino acid residue that would react with it. It has been used as a template for covalent agonists of other receptors, and to obtain structures.

References

↑ Rosenbaum DM, Zhang C, Lyons JA, Holl R, Aragao D, Arlow DH, Rasmussen SG, Choi HJ, Devree BT, Sunahara RK, Chae PS, Gellman SH, Dror RO, Shaw DE, Weis WI, Caffrey M, Gmeiner P, Kobilka BK (January 2011). "Structure and function of an irreversible agonist-β(2) adrenoceptor complex". Nature. 469 (7329): 236–40. Bibcode:2011Natur.469..236R. doi:10.1038/nature09665. PMC 3074335. PMID 21228876.
↑ Weichert D, Kruse AC, Manglik A, Hiller C, Zhang C, Hübner H, Kobilka BK, Gmeiner P (July 2014). "Covalent agonists for studying G protein-coupled receptor activation". Proceedings of the National Academy of Sciences of the United States of America. 111 (29): 10744–8. Bibcode:2014PNAS..11110744W. doi:10.1073/pnas.1410415111. PMC 4115510. PMID 25006259.

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[1] Rosenbaum DM, Zhang C, Lyons JA, Holl R, Aragao D, Arlow DH, Rasmussen SG, Choi HJ, Devree BT, Sunahara RK, Chae PS, Gellman SH, Dror RO, Shaw DE, Weis WI, Caffrey M, Gmeiner P, Kobilka BK (January 2011). "Structure and function of an irreversible agonist-β(2) adrenoceptor complex". Nature. 469 (7329): 236–40. Bibcode:2011Natur.469..236R. doi:10.1038/nature09665. PMC 3074335. PMID 21228876.

[WeichertKruse2014-2] Weichert D, Kruse AC, Manglik A, Hiller C, Zhang C, Hübner H, Kobilka BK, Gmeiner P (July 2014). "Covalent agonists for studying G protein-coupled receptor activation". Proceedings of the National Academy of Sciences of the United States of America. 111 (29): 10744–8. Bibcode:2014PNAS..11110744W. doi:10.1073/pnas.1410415111. PMC 4115510. PMID 25006259.