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CHEBI:60229 - Ac-Asp-N6-(chloroacetyl)-KATIGFEVQEE

ChEBI IDCHEBI:60229
ChEBI NameAc-Asp-N6-(chloroacetyl)-KATIGFEVQEE
Stars
ASCII NameAc-Asp-N(6)-(chloroacetyl)-KATIGFEVQEE
DefinitionA mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a chloroacetyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine.
Last Modified29 November 2010
Submitterzjosephs
DownloadsMolfile
FormulaC63H95ClN14O25
Net Charge0
Average Mass1483.979
Monoisotopic Mass1482.62813
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCl)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/C63H95ClN14O25/c1-8-31(4)51(77-62(101)52(33(6)79)78-53(92)32(5)68-54(93)36(16-12-13-25-66-44(82)28-64)71-59(98)42(27-49(90)91)69-34(7)80)60(99)67-29-45(83)70-41(26-35-14-10-9-11-15-35)58(97)73-39(19-23-47(86)87)57(96)76-50(30(2)3)61(100)74-37(17-21-43(65)81)55(94)72-38(18-22-46(84)85)56(95)75-40(63(102)103)20-24-48(88)89/h9-11,14-15,30-33,36-42,50-52,79H,8,12-13,16-29H2,1-7H3,(H2,65,81)(H,66,82)(H,67,99)(H,68,93)(H,69,80)(H,70,83)(H,71,98)(H,72,94)(H,73,97)(H,74,100)(H,75,95)(H,76,96)(H,77,101)(H,78,92)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,102,103)/t31-,32-,33+,36-,37-,38-,39-,40-,41-,42-,50-,51-,52-/m0/s1
InChIKeyGCJUPWXYBKQRJZ-JONZXZGTSA-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-(chloroacetyl)-KATIGFEVQEE (CHEBI:60229) has role mimotope (CHEBI:60218)
Ac-Asp-N6-(chloroacetyl)-KATIGFEVQEE (CHEBI:60229) is a lipopeptide (CHEBI:46895)
Ac-Asp-N6-(chloroacetyl)-KATIGFEVQEE (CHEBI:60229) is a polypeptide (CHEBI:15841)
IUPAC Name 
N-acetyl-L-α-aspartyl-N6-(chloroacetyl)-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-(chloroacetyl)-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-GluChEBI
N-ethanoyl-L-α-aspartyl-N6-(chloroacetyl)-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-α-glutamyl-L-valyl-L-glutaminyl-L-α-glutamyl-L-glutamic acidChEBI
Citations