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Thanatin

CAT: 0804-HY-P5601-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-P5601-02Size:5 mg
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Description
Thanatin is an inducible cationic antimicrobial peptide. Thanatin is a pathogen-inducible single-disulfide-bond-containing β-hairpin AMP. Thanatin displays broad-spectrum activity against both Gram-negative and Gram-positive bacteria as well as against various species of fungi with MICs of 0.3-40 µM, 0.6-40 µM and 0.6-20 µM, respectively. Thanatin has the property of competitive replacement of divalent cations from bacterial outer membrane (OM), leading to OM disruption[1][2].
CAS Number
214542-43-5
UNSPSC
12352209
Target
Bacterial; Fungal
Type
Peptides
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/thanatin.html
Purity
98.40
Solubility
H2O : ≥ 100 mg/mL
Smiles
NCC(N[C@@H](CO)C(N[C@@H](CCCCN)C(N[C@@H](CCCCN)C(N1[C@@H](CCC1)C(N[C@@H](C(C)C)C(N2[C@@H](CCC2)C(N[C@@H]([C@@H](C)CC)C(N[C@@H]([C@@H](C)CC)C(N[C@H](C(N[C@@H]3C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@](C(NCC(N[C@H](C(N[C@@H](CSSC3)C(N[C@@H](CCC(N)=O)C(N[C@@H](CCCNC(N)=N)C(N[C@H](C(O)=O)CCSC)=O)=O)=O)=O)CCCCN)=O)=O)([H])[C@H](O)C)=O)CCCNC(N)=N)=O)CCCNC(N)=N)=O)CC(N)=O)=O)=O)CC4=CC=C(C=C4)O)=O)=O)=O)=O)=O)=O)=O)=O)=O
Molecular Formula
C103H177N35O27S3
Molecular Weight
2433.92
References & Citations
[1]Rachita Dash, et al. Thanatin: An Emerging Host Defense Antimicrobial Peptide with Multiple Modes of Action. Int J Mol Sci. 2021 Feb 3;22 (4) :1522. |[2]Bo Ma, et al. The antimicrobial peptide thanatin disrupts the bacterial outer membrane and inactivates the NDM-1 metallo-β-lactamase. Nat Commun. 2019 Aug 6;10 (1) :3517.
Shipping Conditions
Blue Ice
Storage Conditions
-80°C, 2 years; -20°C, 1 year (Powder, sealed storage, away from moisture)
Scientific Category
Peptides
Clinical Information
No Development Reported

Chemical Information

Thanatin
CAS Number214542-43-5
PubChem CID16143622
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(4R,7S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-7-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-16,19-bis(3-carbamimidamidopropyl)-13-[(1R)-1-hydroxyethyl]-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoic acid
Molecular FormulaC103H177N35O27S3
Molecular Weight2433.9
XLogP-10
Topological Polar Surface Area1110
Hydrogen Bond Donor Count37
Hydrogen Bond Acceptor Count37
Rotatable Bond Count69
Heavy Atom Count168
Formal Charge0
Complexity5160
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(=O)N)CCCNC(=N)N)CCCNC(=N)N)[C@@H](C)O)CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CN
InChI
InChI=1S/C103H177N35O27S3/c1-9-54(5)79(135-97(161)80(55(6)10-2)134-94(158)73-29-21-44-138(73)99(163)78(53(3)4)133-93(157)72-28-20-43-137(72)98(162)65(24-13-16-39-106)127-84(148)60(23-12-15-38-105)125-90(154)69(50-139)121-76(144)48-107)96(160)130-67(46-57-30-32-58(141)33-31-57)88(152)132-71-52-168-167-51-70(91(155)126-64(34-35-74(108)142)86(150)122-62(26-18-41-117-102(112)113)85(149)128-66(100(164)165)36-45-166-8)131-82(146)59(22-11-14-37-104)120-77(145)49-119-95(159)81(56(7)140)136-87(151)63(27-19-42-118-103(114)115)123-83(147)61(25-17-40-116-101(110)111)124-89(153)68(47-75(109)143)129-92(71)156/h30-33,53-56,59-73,78-81,139-141H,9-29,34-52,104-107H2,1-8H3,(H2,108,142)(H2,109,143)(H,119,159)(H,120,145)(H,121,144)(H,122,150)(H,123,147)(H,124,153)(H,125,154)(H,126,155)(H,127,148)(H,128,149)(H,129,156)(H,130,160)(H,131,146)(H,132,152)(H,133,157)(H,134,158)(H,135,161)(H,136,151)(H,164,165)(H4,110,111,116)(H4,112,113,117)(H4,114,115,118)/t54-,55-,56+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,78-,79-,80-,81-/m0/s1
InChIKey
DCZCDYDLCVFDKH-OIOGWZQLSA-N
Chemical Structure
2D Structure
2D structure of Thanatin
CAS: 214542-43-5
CID: 16143622
Formula: C103H177N35O27S3
MW: 2433.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2433.9
XLogP3-10
Hydrogen Bond Donor Count37
Hydrogen Bond Acceptor Count37
Rotatable Bond Count69
Exact Mass2433.2748839
Monoisotopic Mass2432.2715290
Topological Polar Surface Area1110 Ų
Heavy Atom Count168
Formal Charge0
Complexity5160
Isotope Atom Count0
Defined Atom Stereocenter Count22
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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