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CHEBI:73197 - N-(4-aminobutyl)dabigatranamide

ChEBI IDCHEBI:73197
ChEBI NameN-(4-aminobutyl)dabigatranamide
Stars
ASCII NameN-(4-aminobutyl)dabigatranamide
DefinitionThe monocarboxylic acid amide formed from dabigatran by reaction of the carboxy group of its β-alanine moiety with putrecine.
Last Modified5 March 2014
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC29H35N9O2
Net Charge0
Average Mass541.660
Monoisotopic Mass541.29137
SMILESCn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)NCCCCN)c3ccccn3)ccc21
InChIInChI=1S/C29H35N9O2/c1-37-24-12-9-21(18-23(24)36-26(37)19-35-22-10-7-20(8-11-22)28(31)32)29(40)38(25-6-2-4-15-33-25)17-13-27(39)34-16-5-3-14-30/h2,4,6-12,15,18,35H,3,5,13-14,16-17,19,30H2,1H3,(H3,31,32)(H,34,39)
InChIKeyYPNOCNAUIHBZMA-UHFFFAOYSA-N
Roles Classification
Biological Roles:
hapten  Any substance capable of eliciting an immune response only when attached to a large carrier such as a protein. Examples include dinitrophenols; oligosaccharides; peptides; and heavy metals.
immunogen  An antigen capable, on its own, of inducing an immune response.
ChEBI Ontology
Outgoing Relation(s)
N-(4-aminobutyl)dabigatranamide (CHEBI:73197) has functional parent dabigatran (CHEBI:70752)
N-(4-aminobutyl)dabigatranamide (CHEBI:73197) has functional parent putrescine (CHEBI:17148)
N-(4-aminobutyl)dabigatranamide (CHEBI:73197) has role hapten (CHEBI:59174)
N-(4-aminobutyl)dabigatranamide (CHEBI:73197) has role immunogen (CHEBI:60816)
N-(4-aminobutyl)dabigatranamide (CHEBI:73197) is a monocarboxylic acid amide (CHEBI:29347)
IUPAC Name 
N-{3-[(4-aminobutyl)amino]-3-oxopropyl}-2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-N-(pyridin-2-yl)-1H-benzimidazole-5-carboxamide
Synonym  Source
dabigatran haptenChEBI
Citations