CHEBI:60235 - Ac-Asp-N6-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-KATIGFEVQEE

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ChEBI Name Ac-Asp-N6-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-KATIGFEVQEE
ChEBI ID CHEBI:60235
ChEBI ASCII Name Ac-Asp-N(6)-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-KATIGFEVQEE
Definition A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a [(2E)-3-(4-chlorophenyl)prop-2-enoyl]-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
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Formula C70H99ClN14O25
Net Charge 0
Average Mass 1572.06700
Monoisotopic Mass 1570.65943
InChI InChI=1S/C70H99ClN14O25/c1-8-36(4)58(84-69(108)59(38(6)86)85-60(99)37(5)75-61(100)43(78-66(105)49(33-56(97)98)76-39(7)87)16-12-13-31-73-51(89)27-19-40-17-20-42(71)21-18-40)67(106)74-34-52(90)77-48(32-41-14-10-9-11-15-41)65(104)80-46(24-29-54(93)94)64(103)83-57(35(2)3)68(107)81-44(22-26-50(72)88)62(101)79-45(23-28-53(91)92)63(102)82-47(70(109)110)25-30-55(95)96/h9-11,14-15,17-21,27,35-38,43-49,57-59,86H,8,12-13,16,22-26,28-34H2,1-7H3,(H2,72,88)(H,73,89)(H,74,106)(H,75,100)(H,76,87)(H,77,90)(H,78,105)(H,79,101)(H,80,104)(H,81,107)(H,82,102)(H,83,103)(H,84,108)(H,85,99)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,109,110)/b27-19+/t36-,37-,38+,43-,44-,45-,46-,47-,48-,49-,57-,58-,59-/m0/s1
InChIKey ZDFSISOZMYQJHF-IFOGSSKMSA-N
SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\C=C\c1ccc(Cl)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(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-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-KATIGFEVQEE (CHEBI:60235) has role mimotope (CHEBI:60218)
Ac-Asp-N6-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-KATIGFEVQEE (CHEBI:60235) is a lipopeptide (CHEBI:46895)
Ac-Asp-N6-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-KATIGFEVQEE (CHEBI:60235) is a monochlorobenzenes (CHEBI:83403)
Ac-Asp-N6-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-KATIGFEVQEE (CHEBI:60235) is a polypeptide (CHEBI:15841)
IUPAC Name
N-acetyl-L-α-aspartyl-N6-[(2E)-3-(4-chlorophenyl)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 Sources
Ac-Asp-N6-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu ChEBI
N-ethanoyl-L-α-aspartyl-N6-[(2E)-3-(4-chlorophenyl)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 ChEBI
Citation Waiting for Citations Type Source
11509645 PubMed citation Europe PMC
Last Modified
23 October 2014