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CHEBI:60225 - Ac-Asp-N6-(4-bromobenzoyl)-KATIGFEVQEE

ChEBI IDCHEBI:60225
ChEBI NameAc-Asp-N6-(4-bromobenzoyl)-KATIGFEVQEE
Stars
ASCII NameAc-Asp-N(6)-(4-bromobenzoyl)-KATIGFEVQEE
DefinitionA mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 4-bromobenzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine.
Last Modified29 November 2010
Submitterzjosephs
DownloadsMolfile
FormulaC68H97BrN14O25
Net Charge0
Average Mass1590.501
Monoisotopic Mass1588.59327
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1ccc(Br)cc1)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/C68H97BrN14O25/c1-8-34(4)55(82-67(106)56(36(6)84)83-57(96)35(5)73-59(98)41(76-64(103)47(31-53(94)95)74-37(7)85)16-12-13-29-71-58(97)39-17-19-40(69)20-18-39)65(104)72-32-49(87)75-46(30-38-14-10-9-11-15-38)63(102)78-44(23-27-51(90)91)62(101)81-54(33(2)3)66(105)79-42(21-25-48(70)86)60(99)77-43(22-26-50(88)89)61(100)80-45(68(107)108)24-28-52(92)93/h9-11,14-15,17-20,33-36,41-47,54-56,84H,8,12-13,16,21-32H2,1-7H3,(H2,70,86)(H,71,97)(H,72,104)(H,73,98)(H,74,85)(H,75,87)(H,76,103)(H,77,99)(H,78,102)(H,79,105)(H,80,100)(H,81,101)(H,82,106)(H,83,96)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,107,108)/t34-,35-,36+,41-,42-,43-,44-,45-,46-,47-,54-,55-,56-/m0/s1
InChIKeyVZESROKDMIQNNH-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-(4-bromobenzoyl)-KATIGFEVQEE (CHEBI:60225) has role mimotope (CHEBI:60218)
Ac-Asp-N6-(4-bromobenzoyl)-KATIGFEVQEE (CHEBI:60225) is a lipopeptide (CHEBI:46895)
Ac-Asp-N6-(4-bromobenzoyl)-KATIGFEVQEE (CHEBI:60225) is a polypeptide (CHEBI:15841)
IUPAC Name 
N-acetyl-L-α-aspartyl-N6-(4-bromobenzoyl)-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-Asp-N6-(4-bromobenzoyl)-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-GluChEBI
Ac-Asp-N6-[(4-bromophenyl)carbonyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-GluChEBI
Citations