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CHEBI:45412 - 2-{[(R)-{[4-(aminomethyl)phenyl]amino}{[(1R)-1-phenylethyl]amino}methyl]amino}ethane-1,1-diol

ChEBI IDCHEBI:45412
ChEBI Name2-{[(R)-{[4-(aminomethyl)phenyl]amino}{[(1R)-1-phenylethyl]amino}methyl]amino}ethane-1,1-diol
Stars
ASCII Name2-{[(R)-{[4-(aminomethyl)phenyl]amino}{[(1R)-1-phenylethyl]amino}methyl]amino}ethane-1,1-diol
DefinitionAn optically active tetramine epitope consisting of three separate amino substituents attached to a central carbon.
Last Modified20 December 2016
DownloadsMolfile
FormulaC18H26N4O2
Net Charge0
Average Mass330.432
Monoisotopic Mass330.20558
SMILESC[C@@H](N[C@@H](NCC(O)O)Nc1ccc(CN)cc1)c1ccccc1
InChIInChI=1S/C18H26N4O2/c1-13(15-5-3-2-4-6-15)21-18(20-12-17(23)24)22-16-9-7-14(11-19)8-10-16/h2-10,13,17-18,20-24H,11-12,19H2,1H3/t13-,18-/m1/s1
InChIKeyLPSXGZAUAOMRNU-FZKQIMNGSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
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)
2-{[(R)-{[4-(aminomethyl)phenyl]amino}{[(1R)-1-phenylethyl]amino}methyl]amino}ethane-1,1-diol (CHEBI:45412) has role epitope (CHEBI:53000)
2-{[(R)-{[4-(aminomethyl)phenyl]amino}{[(1R)-1-phenylethyl]amino}methyl]amino}ethane-1,1-diol (CHEBI:45412) is a aldehyde hydrate (CHEBI:63733)
2-{[(R)-{[4-(aminomethyl)phenyl]amino}{[(1R)-1-phenylethyl]amino}methyl]amino}ethane-1,1-diol (CHEBI:45412) is a tetramine (CHEBI:39166)
IUPAC Name 
2-{[(R)-[4-(aminomethyl)anilino]{[(1R)-1-phenylethyl]amino}methyl]amino}ethane-1,1-diol
Synonym  Source
2-{[(R)-{[4-(aminomethyl)phenyl]amino}{[(1R)-1-phenylethyl]amino}methyl]amino}ethane-1,1-diolChEBI
Manual XrefsDatabases
SC5PDBeChem
1YNKPDB
Citations