CHEBI:42122 - (S)-2-{4-[2-(2-hydroxyethylthio)acetamido]benzyl}-DOTA

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ChEBI Name (S)-2-{4-[2-(2-hydroxyethylthio)acetamido]benzyl}-DOTA
ChEBI ID CHEBI:42122
ChEBI ASCII Name (S)-2-{4-[2-(2-hydroxyethylthio)acetamido]benzyl}-DOTA
Definition A tetracarboxylic acid that is an optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-substituted benzyl group at the 2-position.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C27H41N5O10S
Net Charge 0
Average Mass 627.70700
Monoisotopic Mass 627.25741
InChI InChI=1S/C27H41N5O10S/c33-11-12-43-19-23(34)28-21-3-1-20(2-4-21)13-22-14-31(17-26(39)40)8-7-29(15-24(35)36)5-6-30(16-25(37)38)9-10-32(22)18-27(41)42/h1-4,22,33H,5-19H2,(H,28,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)/t22-/m0/s1
InChIKey PMSNEOWGSKSXKR-QFIPXVFZSA-N
SMILES OCCSCC(=O)Nc1ccc(C[C@H]2CN(CCN(CCN(CCN2CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)cc1
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Biological Role(s): 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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing (S)-2-{4-[2-(2-hydroxyethylthio)acetamido]benzyl}-DOTA (CHEBI:42122) has functional parent DOTA (CHEBI:61028)
(S)-2-{4-[2-(2-hydroxyethylthio)acetamido]benzyl}-DOTA (CHEBI:42122) has role epitope (CHEBI:53000)
(S)-2-{4-[2-(2-hydroxyethylthio)acetamido]benzyl}-DOTA (CHEBI:42122) is a azamacrocycle (CHEBI:52898)
(S)-2-{4-[2-(2-hydroxyethylthio)acetamido]benzyl}-DOTA (CHEBI:42122) is a tetracarboxylic acid (CHEBI:35742)
IUPAC Name
2,2',2'',2'''-{(2S)-2-[4-({[(2-hydroxyethyl)sulfanyl]acetyl}amino)benzyl]-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl}tetraacetic acid
Synonyms Sources
(S)-2-(4-(2-(2-HYDROXYETHYLTHIO)-ACETAMIDO)-BENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE PDBeChem
2,2',2'',2'''-{(2S)-2-[4-({[(2-hydroxyethyl)sulfanyl]acetyl}amino)benzyl]-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl}tetraacetic acid PDBeChem
Manual Xrefs Databases
1NC2 PDB
DOE PDBeChem
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Registry Numbers Types Sources
9604585 Beilstein Registry Number Beilstein
9604585 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
14653738 PubMed citation Europe PMC
Last Modified
29 December 2016