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Angiotensin II human TFA

CAT: 1568-C03497-25mgSize: 25 mgDry Ice: NoHazardous: No
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CAT#:1568-C03497-25mgSize:25 mg
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CAS Number
2761969-44-0
Synonyms
DRVYIHPF TFA, Ang II TFA
Target
Angiotensin Receptor
Applications
GPCR & G Protein
Molecular Formula
C50H71N13O12.xC2HF3O2
Additionnal Information
Angiotensin II human TFA (DRVYIHPF TFA, Ang II TFA) is a vasoconstrictor and a major bioactive peptide of the renin/angiotensin system that regulates blood pressure by activating AT1Rand AT2R, stimulating sympathetic activity, aldosterone production, and renal actions. It also promotes vascular cell growth, collagen synthesis, fibrosis, and induces apoptosis and capillary formation via a redox-sensitive pathway.

Chemical Information

Angiotensin II human TFA
CAS Number2761969-44-0
PubChem CID146047991
IUPAC Name(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
Molecular FormulaC52H72F3N13O14
Molecular Weight1160.2
Topological Polar Surface Area446
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count20
Rotatable Bond Count29
Heavy Atom Count82
Formal Charge0
Complexity2060
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)NC(=O)[C@H](CC(=O)O)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C50H71N13O12.C2HF3O2/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66;3-2(4,5)1(6)7/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55);(H,6,7)/t28-,33-,34-,35-,36-,37-,38-,40-,41-;/m0./s1
InChIKey
FYMJZKAYBCZPKL-PIONDTTLSA-N
Chemical Structure
2D Structure
2D structure of Angiotensin II human TFA
CAS: 2761969-44-0
CID: 146047991
Formula: C52H72F3N13O14
MW: 1160.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1160.2
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count20
Rotatable Bond Count29
Exact Mass1159.52737851
Monoisotopic Mass1159.52737851
Topological Polar Surface Area446 Ų
Heavy Atom Count82
Formal Charge0
Complexity2060
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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