CHEBI:42433 - 4-[N'-(2-hydroxyethyl)thioureido]-L-benzyl EDTA

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ChEBI Name 4-[N'-(2-hydroxyethyl)thioureido]-L-benzyl EDTA
ChEBI ID CHEBI:42433
ChEBI ASCII Name 4-[N'-(2-hydroxyethyl)thioureido]-L-benzyl EDTA
Definition A tetracarboxylic acid that is chiral and consists of EDTA having a 4-[N'-(2-hydroxyethyl)thioureido]benzyl substituent at the 2-position.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C20H28N4O9S
Net Charge 0
Average Mass 500.52300
Monoisotopic Mass 500.15770
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
SMILES OCCNC(=S)Nc1ccc(C[C@@H](CN(CC(O)=O)CC(O)=O)N(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 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 Sources
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
Eotube ChemIDplus
Hydroxyethylthiourea-benzyl-edta ChemIDplus
Manual Xrefs Databases
1IND PDB
1INE PDB
EOT PDBeChem
View more database links
Registry Number Type Source
128817-30-1 CAS Registry Number ChemIDplus
Citation Waiting for Citations Type Source
8218161 PubMed citation Europe PMC
Last Modified
25 January 2017