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BDC2.5 mimotope

CAT: 0804-HY-P10512-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-P10512-01Size:5 mg
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Description
BDC2.5 mimotope is a potent antigen-mimicking peptide that can activate CD4+ T cell populations that have the same antigen recognition properties as BDC2.5 cells. BDC2.5 mimotope can be used to study the prevention or treatment of type 1 diabetes by targeting specific T cell populations[1].
CAS Number
1370451-15-2
UNSPSC
12352209
Target
Others
Type
Peptides
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/bdc2-5-mimotope.html
Purity
99.42
Solubility
DMSO : 33.33 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C(N[C@@H](CC1=CNC=N1)C(N[C@@H](CC2=CNC=N2)C(N3[C@@H](CCC3)C(N[C@@H]([C@@H](C)CC)C(N[C@@H](CC4=CNC5=CC=CC=C45)C(N[C@@H](C)C(N[C@@H](CCCNC(N)=N)C(N[C@@H](CCSC)C(N[C@@H](CC(O)=O)C(N[C@@H](C)C(O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)[C@H](C)N
Molecular Formula
C58H85N19O14S
Molecular Weight
1304.48
References & Citations
[1]Pujol-Autonell I, et al. Use of autoantigen-loaded phosphatidylserine-liposomes to arrest autoimmunity in type 1 diabetes[J]. PloS one, 2015, 10 (6) : e0127057.
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

BDC2.5 Mimotope
CAS Number1370451-15-2
PubChem CID171904664
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(1S)-1-carboxyethyl]amino]-4-oxobutanoic acid
Molecular FormulaC58H85N19O14S
Molecular Weight1304.5
XLogP-4.1
Topological Polar Surface Area546
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count19
Rotatable Bond Count37
Heavy Atom Count92
Formal Charge0
Complexity2610
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@H](C)N
InChI
InChI=1S/C58H85N19O14S/c1-7-29(2)46(76-54(87)44-15-11-18-77(44)56(89)43(22-35-26-63-28-67-35)75-53(86)41(72-47(80)30(3)59)21-34-25-62-27-66-34)55(88)74-40(20-33-24-65-37-13-9-8-12-36(33)37)51(84)68-31(4)48(81)70-38(14-10-17-64-58(60)61)49(82)71-39(16-19-92-6)50(83)73-42(23-45(78)79)52(85)69-32(5)57(90)91/h8-9,12-13,24-32,38-44,46,65H,7,10-11,14-23,59H2,1-6H3,(H,62,66)(H,63,67)(H,68,84)(H,69,85)(H,70,81)(H,71,82)(H,72,80)(H,73,83)(H,74,88)(H,75,86)(H,76,87)(H,78,79)(H,90,91)(H4,60,61,64)/t29-,30-,31-,32-,38-,39-,40-,41-,42-,43-,44-,46-/m0/s1
InChIKey
WPVQLAUYKNVPOA-DLLRNVQVSA-N
Chemical Structure
2D Structure
2D structure of BDC2.5 Mimotope
CAS: 1370451-15-2
CID: 171904664
Formula: C58H85N19O14S
MW: 1304.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight1304.5
XLogP3-4.1
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count19
Rotatable Bond Count37
Exact Mass1303.62440964
Monoisotopic Mass1303.62440964
Topological Polar Surface Area546 Ų
Heavy Atom Count92
Formal Charge0
Complexity2610
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes