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CHEBI:60232 - Ac-Asp-N6-{(2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl}-KATIGFEVQEE

ChEBI IDCHEBI:60232
ChEBI NameAc-Asp-N6-{(2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl}-KATIGFEVQEE
Stars
ASCII NameAc-Asp-N(6)-{(2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl}-KATIGFEVQEE
DefinitionA mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a (2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine.
Last Modified28 September 2010
Submitterzjosephs
DownloadsMolfile
FormulaC71H99F3N14O25
Net Charge0
Average Mass1605.640
Monoisotopic Mass1604.68579
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)/C=C/c1ccccc1C(F)(F)F)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C
InChIInChI=1S/C71H99F3N14O25/c1-8-36(4)58(87-69(111)59(38(6)89)88-60(102)37(5)78-61(103)43(81-66(108)49(33-56(100)101)79-39(7)90)20-14-15-31-76-51(92)27-21-41-18-12-13-19-42(41)71(72,73)74)67(109)77-34-52(93)80-48(32-40-16-10-9-11-17-40)65(107)83-46(24-29-54(96)97)64(106)86-57(35(2)3)68(110)84-44(22-26-50(75)91)62(104)82-45(23-28-53(94)95)63(105)85-47(70(112)113)25-30-55(98)99/h9-13,16-19,21,27,35-38,43-49,57-59,89H,8,14-15,20,22-26,28-34H2,1-7H3,(H2,75,91)(H,76,92)(H,77,109)(H,78,103)(H,79,90)(H,80,93)(H,81,108)(H,82,104)(H,83,107)(H,84,110)(H,85,105)(H,86,106)(H,87,111)(H,88,102)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,112,113)/b27-21+/t36-,37-,38+,43-,44-,45-,46-,47-,48-,49-,57-,58-,59-/m0/s1
InChIKeyFEHVIAJYNXRQEG-OVJSTIKASA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
mimotope  Any macromolecule whose structure mimics that of an epitope. When applied to immunisation, a mimotope induces the desired antibody specificities exclusively based on the principle of molecular mimicry.
ChEBI Ontology
Outgoing Relation(s)
Ac-Asp-N6-{(2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl}-KATIGFEVQEE (CHEBI:60232) has role mimotope (CHEBI:60218)
Ac-Asp-N6-{(2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl}-KATIGFEVQEE (CHEBI:60232) is a lipopeptide (CHEBI:46895)
Ac-Asp-N6-{(2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl}-KATIGFEVQEE (CHEBI:60232) is a polypeptide (CHEBI:15841)
IUPAC Name 
N-acetyl-L-α-aspartyl-N6-{(2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl}-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-α-glutamyl-L-valyl-L-glutaminyl-L-α-glutamyl-L-glutamic acid
Synonyms  Source
III/12ChEBI
Ac-Asp-N6-{(2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-GluChEBI
Compound III/12ChEBI
Citations