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CHEBI:42122 - (S)-2-{4-[2-(2-hydroxyethylthio)acetamido]benzyl}-DOTA
| Formula | C27H41N5O10S |
| Net Charge | 0 |
| Average Mass | 627.717 |
| Monoisotopic Mass | 627.25741 |
| SMILES | O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)[C@@H](Cc2ccc(NC(=O)CSCCO)cc2)CN(CC(=O)O)CC1 |
| 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 |
| Roles Classification |
|---|
| Chemical Role: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| 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) |
| (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 | Source |
|---|---|
| 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 |
| (S)-2-(4-(2-(2-HYDROXYETHYLTHIO)-ACETAMIDO)-BENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE | PDBeChem |
| Citations |
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