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CHEBI:60222 - Ac-Asp-N6-[3-(trifluoromethyl)benzoyl]-KATIGFEVQEE

ChEBI IDCHEBI:60222
ChEBI NameAc-Asp-N6-[3-(trifluoromethyl)benzoyl]-KATIGFEVQEE
Stars
ASCII NameAc-Asp-N(6)-[3-(trifluoromethyl)benzoyl]-KATIGFEVQEE
DefinitionA mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 3-(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine.
Last Modified29 November 2010
Submitterzjosephs
DownloadsMolfile
FormulaC69H97F3N14O25
Net Charge0
Average Mass1579.602
Monoisotopic Mass1578.67014
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1cccc(C(F)(F)F)c1)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/C69H97F3N14O25/c1-8-34(4)55(85-67(109)56(36(6)87)86-57(99)35(5)76-59(101)41(79-64(106)47(31-53(97)98)77-37(7)88)19-12-13-28-74-58(100)39-17-14-18-40(30-39)69(70,71)72)65(107)75-32-49(90)78-46(29-38-15-10-9-11-16-38)63(105)81-44(22-26-51(93)94)62(104)84-54(33(2)3)66(108)82-42(20-24-48(73)89)60(102)80-43(21-25-50(91)92)61(103)83-45(68(110)111)23-27-52(95)96/h9-11,14-18,30,33-36,41-47,54-56,87H,8,12-13,19-29,31-32H2,1-7H3,(H2,73,89)(H,74,100)(H,75,107)(H,76,101)(H,77,88)(H,78,90)(H,79,106)(H,80,102)(H,81,105)(H,82,108)(H,83,103)(H,84,104)(H,85,109)(H,86,99)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,110,111)/t34-,35-,36+,41-,42-,43-,44-,45-,46-,47-,54-,55-,56-/m0/s1
InChIKeyVMKAUIBDHXBKFC-NWJDGMQSSA-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-[3-(trifluoromethyl)benzoyl]-KATIGFEVQEE (CHEBI:60222) has role mimotope (CHEBI:60218)
Ac-Asp-N6-[3-(trifluoromethyl)benzoyl]-KATIGFEVQEE (CHEBI:60222) is a lipopeptide (CHEBI:46895)
Ac-Asp-N6-[3-(trifluoromethyl)benzoyl]-KATIGFEVQEE (CHEBI:60222) is a polypeptide (CHEBI:15841)
IUPAC Name 
N-acetyl-L-α-aspartyl-N6-[3-(trifluoromethyl)benzoyl]-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
N-acetyl-L-α-aspartyl-N6-{[3-(trifluoromethyl)phenyl]carbonyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-GluChEBI
N-acetyl-L-α-aspartyl-N6-[3-(trifluoromethyl)benzoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-GluChEBI
N-ethanoyl-L-α-aspartyl-N6-[3-(trifluoromethyl)benzoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-GluChEBI
Citations