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Tuna AI

CAT: 0804-HY-P2605Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-P2605Size:1 Each
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Description
Tuna AI, an angiotensin-converting enzyme (ACE) inhibitor, exhibits IC50 values of 1 μM and 2 μM for ACEs from bovine and rabbit lungs, respectively[1].
CAS Number
117620-76-5
UNSPSC
12352209
Target
Angiotensin-converting Enzyme (ACE)
Type
Peptides
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/tuna-ai.html
Solubility
10 mM in DMSO
Smiles
O=C([C@@H]1CCCN1)N[C@@H]([C@H](O)C)C(N[C@@H](CC2=CN=CN2)C(N[C@@H]([C@@H](C)CC)C(N[C@@H](CCCCN)C(N[C@H](C(NCC(N[C@H](C(O)=O)CC(O)=O)=O)=O)CC3=CNC4=CC=CC=C34)=O)=O)=O)=O
Molecular Formula
C44H64N12O12
Molecular Weight
953.05
References & Citations
[1]Y Kohama, et al. Isolation of angiotensin-converting enzyme inhibitor from tuna muscle. Biochem Biophys Res Commun. 1988 Aug 30;155 (1) :332-7.
Shipping Conditions
Room temperature
Scientific Category
Peptides
Clinical Information
No Development Reported

Chemical Information

Tuna AI

amino acid sequence given in first source; isolated from tuna muscle

CAS Number117620-76-5
PubChem CID3081133
IUPAC Name(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]butanedioic acid
Molecular FormulaC44H64N12O12
Molecular Weight953.1
XLogP-6.2
Topological Polar Surface Area377
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count15
Rotatable Bond Count28
Heavy Atom Count68
Formal Charge0
Complexity1850
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC3C=NC=N3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]4CCCN4
InChI
InChI=1S/C44H64N12O12/c1-4-23(2)36(55-41(64)32(17-26-20-46-22-50-26)54-43(66)37(24(3)57)56-39(62)29-13-9-15-47-29)42(65)52-30(12-7-8-14-45)40(63)53-31(16-25-19-48-28-11-6-5-10-27(25)28)38(61)49-21-34(58)51-33(44(67)68)18-35(59)60/h5-6,10-11,19-20,22-24,26,29-33,36-37,47-48,57H,4,7-9,12-18,21,45H2,1-3H3,(H,49,61)(H,51,58)(H,52,65)(H,53,63)(H,54,66)(H,55,64)(H,56,62)(H,59,60)(H,67,68)/t23-,24+,26?,29-,30-,31-,32-,33-,36-,37-/m0/s1
InChIKey
QHUUNGHLTDXTBT-GVOZJOKJSA-N
Chemical Structure
2D Structure
2D structure of Tuna AI
CAS: 117620-76-5
CID: 3081133
Formula: C44H64N12O12
MW: 953.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight953.1
XLogP3-6.2
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count15
Rotatable Bond Count28
Exact Mass952.47666552
Monoisotopic Mass952.47666552
Topological Polar Surface Area377 Ų
Heavy Atom Count68
Formal Charge0
Complexity1850
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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