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BDC2.5 Mimotope 1040-63

CAT: 0931-T82907-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T82907-01Size:5 mg
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CAS Number
329696-53-9
Bioactivity
BDC2.5 Mimotope 1040-63 is a biologically active peptide used in the investigation of type 1 diabetes (T1D), an autoimmune disease where T cells induce destruction of pancreatic islet β cells. This mimotope, originating from the TCR transgenic model (BDC2.5), facilitates the examination of antigen presentation mechanisms to islet autoantigen-specific T cells, contributing to the understanding of T cell-mediated beta-cell damage due to autoreactive T cell responses.
Smiles
C([C@H](NC([C@@H](NC(=O)[C@H]1N(C([C@@H](NC([C@@H](NC([C@H](CCCNC(=N)N)N)=O)[C@@H](C)O)=O)CCCNC(=N)N)=O)CCC1)CC(C)C)=O)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CCC(O)=O)C(O)=O)=O)CCSC)=O)CCCNC(=N)N)=O)[C@H](C)C)=O)C=2C=3C(NC2)=CC=CC3
Molecular Formula
C59H98N20O14S
Molecular Weight
1343.6
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

BDC2.5 Mimotope 1040-63
CAS Number329696-53-9
PubChem CID168510670
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
Molecular FormulaC59H98N20O14S
Molecular Weight1343.6
XLogP-5.1
Topological Polar Surface Area608
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count19
Rotatable Bond Count42
Heavy Atom Count94
Formal Charge0
Complexity2640
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N)O
InChI
InChI=1S/C59H98N20O14S/c1-30(2)27-41(76-52(88)43-18-12-25-79(43)55(91)39(17-11-24-69-59(65)66)73-54(90)46(32(5)80)78-47(83)35(60)14-9-22-67-57(61)62)50(86)75-42(28-33-29-70-36-15-8-7-13-34(33)36)51(87)77-45(31(3)4)53(89)72-37(16-10-23-68-58(63)64)48(84)71-38(21-26-94-6)49(85)74-40(56(92)93)19-20-44(81)82/h7-8,13,15,29-32,35,37-43,45-46,70,80H,9-12,14,16-28,60H2,1-6H3,(H,71,84)(H,72,89)(H,73,90)(H,74,85)(H,75,86)(H,76,88)(H,77,87)(H,78,83)(H,81,82)(H,92,93)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t32-,35+,37+,38+,39+,40+,41+,42+,43+,45+,46+/m1/s1
InChIKey
IMJVAINTXSCZLY-ITZBPHRDSA-N
Chemical Structure
2D Structure
2D structure of BDC2.5 Mimotope 1040-63
CAS: 329696-53-9
CID: 168510670
Formula: C59H98N20O14S
MW: 1343.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1343.6
XLogP3-5.1
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count19
Rotatable Bond Count42
Exact Mass1342.72920905
Monoisotopic Mass1342.72920905
Topological Polar Surface Area608 Ų
Heavy Atom Count94
Formal Charge0
Complexity2640
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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