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Chemical structure of Edratide

GC69039

Edratide

Also known as (4S)-4-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

Edratide (TV 4710) is a synthetic peptide composed of 19 amino acids, based on the complementarity-determining region 1 (CDR1) of human anti-DNA antibodies, expressing mainly unique type 16/6 Id· Edratide reduces cell apoptosis and downregulates caspase-8 and caspase-3 while upregulating Bcl-xL· Edratide has potential for researching systemic lupus erythematosus (SLE)

ChemicalCAS433922-67-9MW2309.53FormulaC111H149N27O28
CAS number
433922-67-9
Molecular weight
2309.53
Formula
C111H149N27O28
Solubility
DMSO ： 100 mg/mL (43·30 mM; Need ultrasonic)
InChIKey
VXXZQHUWZSRPAM-CDJUQFLLSA-N
Catalogue number
GC69039
Brand
GLPBIO
Computed properties PubChem CID 16214485 · XLogP -4.9 · TPSA 883 Ų · H-bond donors 31
XLogP
-4.9
TPSA
883 Ų
H-bond donors
31
H-bond acceptors
31
Rotatable bonds
68
Heavy atoms
166

SMILES CC[C@H](C)[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CO)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)[C@H](CC9=CC=C(C=C9)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)CN

Computed descriptors from PubChem (CID 16214485), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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