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4 Analytical Methods

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4 Analytical Methods

Synopsis

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Also known as: Angiotensin iii, human, 12687-51-3, Angiotensin iii, human, mouse, 13602-53-4, Chebi:89666, (2s)-2-[[(2s)-1-[(2s)-2-[[(2s,3s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1h-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

Molecular Formula

C₄₆H₆₆N₁₂O₉

Molecular Weight

931.1 g/mol

InChI Key

QMMRCKSBBNJCMR-KMZPNFOHSA-N

A heptapeptide formed from ANGIOTENSIN II after the removal of an amino acid at the N-terminal by AMINOPEPTIDASE A. Angiotensin III has the same efficacy as ANGIOTENSIN II in promoting ALDOSTERONE secretion and modifying renal blood flow, but less vasopressor activity (about 40%).

1 2D Structure

Angiotensin III

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

2.1.2 InChI

InChI=1S/C46H66N12O9/c1-5-27(4)38(57-40(61)33(21-29-15-17-31(59)18-16-29)53-42(63)37(26(2)3)56-39(60)32(47)13-9-19-51-46(48)49)43(64)54-34(23-30-24-50-25-52-30)44(65)58-20-10-14-36(58)41(62)55-35(45(66)67)22-28-11-7-6-8-12-28/h6-8,11-12,15-18,24-27,32-38,59H,5,9-10,13-14,19-23,47H2,1-4H3,(H,50,52)(H,53,63)(H,54,64)(H,55,62)(H,56,60)(H,57,61)(H,66,67)(H4,48,49,51)/t27-,32-,33-,34-,35-,36-,37-,38-/m0/s1

2.1.3 InChI Key

QMMRCKSBBNJCMR-KMZPNFOHSA-N

2.1.4 Canonical SMILES

CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)N

2.1.5 Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Angiotensin Ii, Des-asp

2. Des Asp Angiotensin Ii

3. Des Aspartyl Angiotensin Ii

4. Des-asp Angiotensin Ii

5. Des-aspartyl-angiotensin Ii

2.2.2 Depositor-Supplied Synonyms

1. Angiotensin Iii, Human

2. 12687-51-3

3. Angiotensin Iii, Human, Mouse

4. 13602-53-4

5. Chebi:89666

6. (2s)-2-[[(2s)-1-[(2s)-2-[[(2s,3s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1h-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic Acid

7. 5-ile-angiotensin Iii

8. Unii-xh7f04lxtf

9. Angiotensin Iii, 5-ile-

10. 1-desaspartyl-5-isoleucine Angiotensin Ii

11. Des-asp(1)-(ile(5))-angiotensin Ii

12. Angiotensin Ii, 1-desaspartyl-5-isoleucine-

13. Xh7f04lxtf

14. Des-asp-1-angiotensin Ii

15. Schembl9010604

16. Chembl1702539

17. Bdbm85557

18. Hy-p1540

19. Mfcd00167500

20. Akos024456669

21. Zinc169289390

22. Ncgc00167131-01

23. Cas_12687-51-3

24. Angiotensin Iii Trifluoroacetate Salt Hydrate

25. Cs-0044838

26. 1-de-l-aspartic Acid-5-l-isoleucine-angiotensin Ii

27. Angiotensin Iii (h-l-arg-l-val-l-tyr-l-ile-l-his-l-pro-l-phe-oh)

28. (2s)-2-{[(2s)-1-[(2s)-2-[(2s,3s)-2-[(2s)-2-[(2s)-2-[(2s)-2-amino-5-[(diaminomethylidene)amino]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(1h-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic Acid

29. (s)-2-((s)-1-((6s,9s,12s,15s,18s)-18-((1h-imidazol-4-yl)methyl)-1,6-diamino-15-sec-butyl-12-(4-hydroxybenzyl)-1-imino-9-isopropyl-7,10,13,16-tetraoxo-2,8,11,14,17-pentaazanonadecane)pyrrolidine-2-carboxamido)-3-phenylpropanoic Acid

2.3 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₄₆H₆₆N₁₂O₉
Molecular Weight	931.1 g/mol
XLogP3	-0.5
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	25
Exact Mass	930.50757173 g/mol
Monoisotopic Mass	930.50757173 g/mol
Topological Polar Surface Area	342 Å²
Heavy Atom Count	67
Formal Charge	0
Complexity	1680
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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