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Chemical structure of Lys-[Des-Arg9]Bradykinin TFA

GC61535

Lys-[Des-Arg9]Bradykinin TFA

Also known as (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid

Lys-[Des-Arg9]Bradykinin TFA, a naturally occurring kinin, is a potent and highly selective bradykinin B1 receptor agonist with a Ki of 0·12 nM, 1·7 nM and 0·23 nM for human, mouse and rabbit B1 receptors, respectively

ChemicalCAS2763588-90-3MW1146.22FormulaC52H74F3N13O13
CAS number
2763588-90-3
Molecular weight
1146.22
Formula
C52H74F3N13O13
Solubility
DMSO： 110 mg/mL (95·97 mM); Water： 50 mg/mL (43·62 mM)
InChIKey
BUNFBEBTCVIRNN-HVJIRRSLSA-N
Catalogue number
GC61535
Brand
GLPBIO
Computed properties PubChem CID 145707527 · TPSA 418 Ų · H-bond donors 12 · H-bond acceptors 19
TPSA
418 Ų
H-bond donors
12
H-bond acceptors
19
Rotatable bonds
27
Heavy atoms
81

SMILES C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)O.C(=O)(C(F)(F)F)O

Computed descriptors from PubChem (CID 145707527), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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