CHEBI:60231 - Ac-Asp-N6-[(2,2,2-trifluoroethoxy)acetyl]-KATIGFEVQEE

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ChEBI Name Ac-Asp-N6-[(2,2,2-trifluoroethoxy)acetyl]-KATIGFEVQEE
ChEBI ID CHEBI:60231
ChEBI ASCII Name Ac-Asp-N(6)-[(2,2,2-trifluoroethoxy)acetyl]-KATIGFEVQEE
Definition A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a (2,2,2-trifluoroethoxy)acetyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C65H97F3N14O26
Net Charge 0
Average Mass 1547.53910
Monoisotopic Mass 1546.66505
InChI InChI=1S/C65H97F3N14O26/c1-8-32(4)52(81-63(105)53(34(6)83)82-54(96)33(5)72-55(97)37(75-60(102)43(27-50(94)95)73-35(7)84)16-12-13-25-70-46(87)29-108-30-65(66,67)68)61(103)71-28-45(86)74-42(26-36-14-10-9-11-15-36)59(101)77-40(19-23-48(90)91)58(100)80-51(31(2)3)62(104)78-38(17-21-44(69)85)56(98)76-39(18-22-47(88)89)57(99)79-41(64(106)107)20-24-49(92)93/h9-11,14-15,31-34,37-43,51-53,83H,8,12-13,16-30H2,1-7H3,(H2,69,85)(H,70,87)(H,71,103)(H,72,97)(H,73,84)(H,74,86)(H,75,102)(H,76,98)(H,77,101)(H,78,104)(H,79,99)(H,80,100)(H,81,105)(H,82,96)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,106,107)/t32-,33-,34+,37-,38-,39-,40-,41-,42-,43-,51-,52-,53-/m0/s1
InChIKey ZPLSSGHNPLKYOO-IRSZEYQQSA-N
SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)COCC(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(C)C)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
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): 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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Ac-Asp-N6-[(2,2,2-trifluoroethoxy)acetyl]-KATIGFEVQEE (CHEBI:60231) has role mimotope (CHEBI:60218)
Ac-Asp-N6-[(2,2,2-trifluoroethoxy)acetyl]-KATIGFEVQEE (CHEBI:60231) is a lipopeptide (CHEBI:46895)
Ac-Asp-N6-[(2,2,2-trifluoroethoxy)acetyl]-KATIGFEVQEE (CHEBI:60231) is a polypeptide (CHEBI:15841)
IUPAC Name
N-acetyl-L-α-aspartyl-N6-[(2,2,2-trifluoroethoxy)acetyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-α-glutamyl-L-valyl-L-glutaminyl-L-α-glutamyl-L-glutamic acid
Synonyms Sources
Ac-Asp-N-[(2,2,2-trifluoroethoxy)acetyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu ChEBI
N-ethanoyl-L-α-aspartyl-N6-[(2,2,2-trifluoroethoxy)acetyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-α-glutamyl-L-valyl-L-glutaminyl-L-α-glutamyl-L-glutamic acid ChEBI
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Last Modified
29 November 2010