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> Main
CHEBI:73197 -
N
-(4-aminobutyl)dabigatranamide
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ChEBI Name
N
-(4-aminobutyl)dabigatranamide
ChEBI ID
CHEBI:73197
ChEBI ASCII Name
N-(4-aminobutyl)dabigatranamide
Definition
The monocarboxylic acid amide formed from dabigatran by reaction of the carboxy group of its β-alanine moiety with putrecine.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C29H35N9O2
Net Charge
0
Average Mass
541.64730
Monoisotopic Mass
541.29137
InChI
InChI=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)
InChIKey
YPNOCNAUIHBZMA-UHFFFAOYSA-N
SMILES
Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(=O)NCCCCN)c1ccccn1
Roles Classification
Biological Role
(s):
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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
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)-
1
H
-
benzimidazole-
5-
carboxamide
Synonym
Source
dabigatran hapten
ChEBI
Citation
Type
Source
23476049
PubMed citation
Europe PMC
Last Modified
05 March 2014