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CHEBI:74749 - dTT(6-4)TT

ChEBI IDCHEBI:74749
ChEBI NamedTT(6-4)TT
Stars
DefinitionA single-stranded DNA oligonucleotide containing four consecutive thymidyl residues, T1, T2, T3 and T4, arranged in the direction from the 5'-terminus to the 3'-terminus, with a (6-4) lesion at the central T2 and T3 residues.
Last Modified20 November 2013
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC40H54N8O29P4
Net Charge0
Average Mass1234.795
Monoisotopic Mass1234.19471
SMILES[H][C@@]12c3nc(=O)n(cc3C)[C@H]3C[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cc(C)c(=O)nc5=O)C[C@@H]4O)[C@@H](COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]4C[C@H](n5cc(C)c(=O)nc5=O)O[C@@H]4COP(=O)(O)O)N1C(=O)NC(=O)[C@]2(C)O)O3
InChIInChI=1S/C40H54N8O29P4/c1-16-9-45-28-7-21(76-79(61,62)68-12-23-19(49)5-27(71-23)46-10-17(2)33(50)42-37(46)54)25(73-28)14-69-81(65,66)77-22-8-30(48-32(31(16)41-36(45)53)40(4,57)35(52)44-39(48)56)74-26(22)15-70-80(63,64)75-20-6-29(72-24(20)13-67-78(58,59)60)47-11-18(3)34(51)43-38(47)55/h9-11,19-30,32,49,57H,5-8,12-15H2,1-4H3,(H,61,62)(H,63,64)(H,65,66)(H,42,50,54)(H,43,51,55)(H,44,52,56)(H2,58,59,60)/t19-,20-,21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,32-,40+/m0/s1
InChIKeyWNMQBANWTUTSKF-RIDDKKTKSA-N
Roles Classification
Biological Role:
epitope  The biological role played by a material entity when bound by a receptor of the adaptive immune system. Specific site on an antigen to which an antibody binds.
ChEBI Ontology
Outgoing Relation(s)
dTT(6-4)TT (CHEBI:74749) has role epitope (CHEBI:53000)
dTT(6-4)TT (CHEBI:74749) is a single-stranded DNA oligonucleotide (CHEBI:75153)
IUPAC Name 
[(2R,3S,5R)-3-{[({(2R,4S,5R,10S,11R,13R,18R,19S)-8,18-dihydroxy-4-[(hydroxy{[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methoxy}phosphoryl)oxy]-18,24-dimethyl-8-oxido-15,17,22-trioxo-7,9,12,26-tetraoxa-1,14,16,21-tetraaza-8-phosphapentacyclo[18.2.2.12,5.110,13.014,19]hexacosa-20,23-dien-11-yl}methoxy)(hydroxy)phosphoryl]oxy}-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
Citations