EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:42433 - 4-[N'-(2-hydroxyethyl)thioureido]-L-benzyl EDTA
| Formula | C20H28N4O9S |
| Net Charge | 0 |
| Average Mass | 500.530 |
| Monoisotopic Mass | 500.15770 |
| SMILES | O=C(O)CN(CC(=O)O)C[C@H](Cc1ccc(NC(=S)NCCO)cc1)N(CC(=O)O)CC(=O)O |
| InChI | InChI=1S/C20H28N4O9S/c25-6-5-21-20(34)22-14-3-1-13(2-4-14)7-15(24(11-18(30)31)12-19(32)33)8-23(9-16(26)27)10-17(28)29/h1-4,15,25H,5-12H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H2,21,22,34)/t15-/m0/s1 |
| InChIKey | PQYGLZAKNWQTCV-HNNXBMFYSA-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) |
| 4-[N'-(2-hydroxyethyl)thioureido]-L-benzyl EDTA (CHEBI:42433) has role epitope (CHEBI:53000) |
| 4-[N'-(2-hydroxyethyl)thioureido]-L-benzyl EDTA (CHEBI:42433) is a tetracarboxylic acid (CHEBI:35742) |
| 4-[N'-(2-hydroxyethyl)thioureido]-L-benzyl EDTA (CHEBI:42433) is a thioureas (CHEBI:51276) |
| IUPAC Name |
|---|
| 2,2',2'',2'''-({(2S)-3-[4-({[(2-hydroxyethyl)amino]carbonothioyl}amino)phenyl]propane-1,2-diyl}dinitrilo)tetraacetic acid |
| Synonyms | Source |
|---|---|
| 2-[[(2S)-1-(bis(carboxymethyl)amino)-3-[4-(2-hydroxyethylcarbamothioylamino)phenyl]propan-2-yl]-(carboxymethyl)amino]ethanoic acid | PDB |
| [(1-[(bis-(carboxymethyl)amino)methyl]-2-{4-[3-(2-hydroxyethyl)thioureido]pheny}ethyl)carboxymethylamino]acetic acid | ChEBI |
| Hydroxyethylthiourea-benzyl-edta | ChemIDplus |
| Eotube | ChemIDplus |
| Registry Numbers | Sources |
|---|---|
| CAS:128817-30-1 | ChemIDplus |
| Citations |
|---|