CHEBI:40413 - 5-[(4-nitrobenzyl)(phosphonomethyl)amino]valeric acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 5-[(4-nitrobenzyl)(phosphonomethyl)amino]valeric acid
ChEBI ID CHEBI:40413
Definition A C-nitro compound that is the N-(4-nitrobenzyl),N-phosphonomethyl derivative of 5-aminovaleric acid.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C13H19N2O7P
Net Charge 0
Average Mass 346.27290
Monoisotopic Mass 346.09299
InChI InChI=1S/C13H19N2O7P/c16-13(17)3-1-2-8-14(10-23(20,21)22)9-11-4-6-12(7-5-11)15(18)19/h4-7H,1-3,8-10H2,(H,16,17)(H2,20,21,22)
InChIKey RWVBLRUMXIXUAR-UHFFFAOYSA-N
SMILES OC(=O)CCCCN(Cc1ccc(cc1)[N+]([O-])=O)CP(O)(O)=O
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 5-[(4-nitrobenzyl)(phosphonomethyl)amino]valeric acid (CHEBI:40413) has functional parent valeric acid (CHEBI:17418)
5-[(4-nitrobenzyl)(phosphonomethyl)amino]valeric acid (CHEBI:40413) has role epitope (CHEBI:53000)
5-[(4-nitrobenzyl)(phosphonomethyl)amino]valeric acid (CHEBI:40413) is a C-nitro compound (CHEBI:35716)
5-[(4-nitrobenzyl)(phosphonomethyl)amino]valeric acid (CHEBI:40413) is a monocarboxylic acid (CHEBI:25384)
5-[(4-nitrobenzyl)(phosphonomethyl)amino]valeric acid (CHEBI:40413) is a phosphonic acids (CHEBI:26069)
IUPAC Name
5-[(4-nitrobenzyl)(phosphonomethyl)amino]pentanoic acid
Synonyms Sources
1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPHONIC ACID PDBeChem
5-[(4-nitrobenzyl)(phosphonomethyl)amino]pentanoic acid PDBeChem
5-[(4-nitrophenyl)methyl-(phosphonomethyl)amino]pentanoic acid PDB
Manual Xrefs Databases
1FL6 PDB
1KEL PDB
AAH PDBeChem
DB07329 DrugBank
View more database links
Citation Waiting for Citations Type Source
11535051 PubMed citation Europe PMC
Last Modified
11 January 2017