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CHEBI:60237 - Ac-Asp-N6-[(2E)-3-(3-nitrophenyl)prop-2-enoyl]-KATIGFEVQEE

ChEBI IDCHEBI:60237
ChEBI NameAc-Asp-N6-[(2E)-3-(3-nitrophenyl)prop-2-enoyl]-KATIGFEVQEE
Stars
ASCII NameAc-Asp-N(6)-[(2E)-3-(3-nitrophenyl)prop-2-enoyl]-KATIGFEVQEE
DefinitionA mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a [(2E)-3-(3-nitrophenyl)prop-2-enoyl]- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine.
Last Modified29 November 2010
Submitterzjosephs
DownloadsMolfile
FormulaC70H99N15O27
Net Charge0
Average Mass1582.640
Monoisotopic Mass1581.68348
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)/C=C/c1cccc([N+](=O)[O-])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/C70H99N15O27/c1-8-36(4)58(83-69(108)59(38(6)86)84-60(99)37(5)74-61(100)43(77-66(105)49(33-56(97)98)75-39(7)87)19-12-13-30-72-51(89)26-20-41-17-14-18-42(31-41)85(111)112)67(106)73-34-52(90)76-48(32-40-15-10-9-11-16-40)65(104)79-46(23-28-54(93)94)64(103)82-57(35(2)3)68(107)80-44(21-25-50(71)88)62(101)78-45(22-27-53(91)92)63(102)81-47(70(109)110)24-29-55(95)96/h9-11,14-18,20,26,31,35-38,43-49,57-59,86H,8,12-13,19,21-25,27-30,32-34H2,1-7H3,(H2,71,88)(H,72,89)(H,73,106)(H,74,100)(H,75,87)(H,76,90)(H,77,105)(H,78,101)(H,79,104)(H,80,107)(H,81,102)(H,82,103)(H,83,108)(H,84,99)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,109,110)/b26-20+/t36-,37-,38+,43-,44-,45-,46-,47-,48-,49-,57-,58-,59-/m0/s1
InChIKeyMZFSBOSHYSEBHY-OSOMGTRNSA-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-[(2E)-3-(3-nitrophenyl)prop-2-enoyl]-KATIGFEVQEE (CHEBI:60237) has role mimotope (CHEBI:60218)
Ac-Asp-N6-[(2E)-3-(3-nitrophenyl)prop-2-enoyl]-KATIGFEVQEE (CHEBI:60237) is a lipopeptide (CHEBI:46895)
Ac-Asp-N6-[(2E)-3-(3-nitrophenyl)prop-2-enoyl]-KATIGFEVQEE (CHEBI:60237) is a polypeptide (CHEBI:15841)
IUPAC Name 
N-acetyl-L-α-aspartyl-N6-[(2E)-3-(3-nitrophenyl)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
Synonym  Source
Ac-Asp-N6-[(2E)-3-(3-nitrophenyl)prop-2-enoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-GluChEBI
Citations