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Brevinin-1

CAT: 0804-HY-P5659Size: 1 EachDry Ice: NoHazardous: No
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Description
Brevinin-1 is an antimicrobial peptide derived from the skin secretions of Rana esculenta[1].
CAS Number
145963-49-1
UNSPSC
12352209
Target
Antibiotic; Bacterial
Type
Peptides
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/brevinin-1.html
Solubility
10 mM in DMSO
Smiles
N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC(C)C)C(N2[C@@H](CCC2)C(N[C@@H](C(C)C)C(N[C@@H](CC(C)C)C(N[C@@H](C)C(NCC(N[C@@H]([C@@H](C)CC)C(N[C@@H](C)C(N[C@@H](C)C(N[C@@H](CCCCN)C(N[C@@H](C(C)C)C(N[C@@H](C(C)C)C(N3[C@@H](CCC3)C(N[C@@H](C)C(N[C@@H](CC(C)C)C(N[C@H](C(N[C@@H]4C(N[C@H](C(N[C@@](C(N[C@@](C(N[C@H](C(N[C@H](C(N[C@@H](CSSC4)C(O)=O)=O)CCCCN)=O)CCCCN)=O)([H])[C@H](O)C)=O)([H])[C@@H](C)CC)=O)CCCCN)=O)=O)CC5=CC=CC=C5)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O
Molecular Formula
C121H202N28O26S2
Molecular Weight
2529.20
References & Citations
[1]Simmaco M, et al. Novel antimicrobial peptides from skin secretion of the European frog Rana esculenta. FEBS Lett. 1993 Jun 14;324 (2) :159-61.
Shipping Conditions
Room temperature
Scientific Category
Peptides
Clinical Information
No Development Reported

Chemical Information

Brevinin-1

Brevinin-1 has been reported in Pelophylax porosus with data available.

CAS Number145963-49-1
PubChem CID90470094
IUPAC Name(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7,10,19-tris(4-aminobutyl)-16-[(2S)-butan-2-yl]-13-[(1R)-1-hydroxyethyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid
Molecular FormulaC121H202N28O26S2
Molecular Weight2529.2
XLogP2.8
Topological Polar Surface Area890
Hydrogen Bond Donor Count28
Hydrogen Bond Acceptor Count33
Rotatable Bond Count67
Heavy Atom Count177
Formal Charge0
Complexity5370
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC5=CC=CC=C5)N)C(=O)O)CCCCN)CCCCN)[C@@H](C)O
InChI
InChI=1S/C121H202N28O26S2/c1-22-70(15)96(142-92(151)61-127-99(152)72(17)129-108(161)84(56-64(3)4)138-114(167)93(67(9)10)144-113(166)91-49-38-54-148(91)119(172)87(58-66(7)8)139-103(156)79(126)59-77-40-26-24-27-41-77)116(169)131-73(18)100(153)128-74(19)101(154)132-82(46-32-36-52-124)106(159)143-94(68(11)12)115(168)145-95(69(13)14)120(173)149-55-39-48-90(149)112(165)130-75(20)102(155)136-85(57-65(5)6)109(162)137-86(60-78-42-28-25-29-43-78)110(163)140-88-62-176-177-63-89(121(174)175)141-105(158)80(44-30-34-50-122)133-104(157)81(45-31-35-51-123)135-118(171)98(76(21)150)147-117(170)97(71(16)23-2)146-107(160)83(134-111(88)164)47-33-37-53-125/h24-29,40-43,64-76,79-91,93-98,150H,22-23,30-39,44-63,122-126H2,1-21H3,(H,127,152)(H,128,153)(H,129,161)(H,130,165)(H,131,169)(H,132,154)(H,133,157)(H,134,164)(H,135,171)(H,136,155)(H,137,162)(H,138,167)(H,139,156)(H,140,163)(H,141,158)(H,142,151)(H,143,159)(H,144,166)(H,145,168)(H,146,160)(H,147,170)(H,174,175)/t70-,71-,72-,73-,74-,75-,76+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,93-,94-,95-,96-,97-,98-/m0/s1
InChIKey
AMGDYQVEJJSZSQ-IMDMOUBVSA-N
Chemical Structure
2D Structure
2D structure of Brevinin-1
CAS: 145963-49-1
CID: 90470094
Formula: C121H202N28O26S2
MW: 2529.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2529.2
XLogP32.8
Hydrogen Bond Donor Count28
Hydrogen Bond Acceptor Count33
Rotatable Bond Count67
Exact Mass2528.4820058
Monoisotopic Mass2527.4786510
Topological Polar Surface Area890 Ų
Heavy Atom Count177
Formal Charge0
Complexity5370
Isotope Atom Count0
Defined Atom Stereocenter Count26
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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