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CHEBI:60224 - Ac-Asp-N6-[2,5-bis(trifluoromethyl)benzoyl]-KATIGFEVQEE

ChEBI IDCHEBI:60224
ChEBI NameAc-Asp-N6-[2,5-bis(trifluoromethyl)benzoyl]-KATIGFEVQEE
Stars
ASCII NameAc-Asp-N(6)-[2,5-bis(trifluoromethyl)benzoyl]-KATIGFEVQEE
DefinitionA mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 2,5-bis(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine.
Last Modified29 November 2010
Submitterzjosephs
DownloadsMolfile
FormulaC70H96F6N14O25
Net Charge0
Average Mass1647.599
Monoisotopic Mass1646.65752
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1cc(C(F)(F)F)ccc1C(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/C70H96F6N14O25/c1-8-33(4)55(89-67(113)56(35(6)91)90-57(103)34(5)80-59(105)41(83-64(110)47(30-53(101)102)81-36(7)92)16-12-13-27-78-58(104)39-29-38(69(71,72)73)17-18-40(39)70(74,75)76)65(111)79-31-49(94)82-46(28-37-14-10-9-11-15-37)63(109)85-44(21-25-51(97)98)62(108)88-54(32(2)3)66(112)86-42(19-23-48(77)93)60(106)84-43(20-24-50(95)96)61(107)87-45(68(114)115)22-26-52(99)100/h9-11,14-15,17-18,29,32-35,41-47,54-56,91H,8,12-13,16,19-28,30-31H2,1-7H3,(H2,77,93)(H,78,104)(H,79,111)(H,80,105)(H,81,92)(H,82,94)(H,83,110)(H,84,106)(H,85,109)(H,86,112)(H,87,107)(H,88,108)(H,89,113)(H,90,103)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,114,115)/t33-,34-,35+,41-,42-,43-,44-,45-,46-,47-,54-,55-,56-/m0/s1
InChIKeyDQZZISACLUGLFF-WMGPPELQSA-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-[2,5-bis(trifluoromethyl)benzoyl]-KATIGFEVQEE (CHEBI:60224) has role mimotope (CHEBI:60218)
Ac-Asp-N6-[2,5-bis(trifluoromethyl)benzoyl]-KATIGFEVQEE (CHEBI:60224) is a lipopeptide (CHEBI:46895)
Ac-Asp-N6-[2,5-bis(trifluoromethyl)benzoyl]-KATIGFEVQEE (CHEBI:60224) is a polypeptide (CHEBI:15841)
IUPAC Name 
N-acetyl-L-α-aspartyl-N6-[2,5-bis(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
Ac-L-Asp-N6-[2,5-bis(trifluoromethyl)benzoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-GluChEBI
Ac-L-Asp-N6-{[2,5-bis(trifluoromethyl)phenyl]carbonyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-GluChEBI
Ac-L-Asp-N6-{[2,5-bis(trifluoroformyl)phenyl]carbonyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-GluChEBI
Citations