CHEBI:59565 - N-[4-(4-nitrophenylphospho)butanoyl]-L-alanine

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ChEBI Name N-[4-(4-nitrophenylphospho)butanoyl]-L-alanine
ChEBI ID CHEBI:59565
ChEBI ASCII Name N-[4-(4-nitrophenylphospho)butanoyl]-L-alanine
Definition An N-[4-(4-nitrophenylphospho)butanoyl]alanine that has S at the chiral carbon.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information ZINC000006486903
Download Molfile XML SDF
Formula C13H17N2O8P
Net Charge 0
Average Mass 360.257
Monoisotopic Mass 360.07225
InChI InChI=1S/C13H17N2O8P/c1-9(13(17)18)14-12(16)3-2-8-24(21,22)23-11-6-4-10(5-7-11)15(19)20/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)(H,21,22)/t9-/m0/s1
InChIKey KBXXIYHMPQZHCH-VIFPVBQESA-N
SMILES [C@H](C(O)=O)(NC(CCCP(OC1=CC=C(C=C1)[N+](=O)[O-])(=O)O)=O)C
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.
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ChEBI Ontology
Outgoing N-[4-(4-nitrophenylphospho)butanoyl]-L-alanine (CHEBI:59565) has role epitope (CHEBI:53000)
N-[4-(4-nitrophenylphospho)butanoyl]-L-alanine (CHEBI:59565) is a N-[4-(4-nitrophenylphospho)butanoyl]alanine (CHEBI:59566)
N-[4-(4-nitrophenylphospho)butanoyl]-L-alanine (CHEBI:59565) is a N-acyl-L-alanine (CHEBI:83946)
N-[4-(4-nitrophenylphospho)butanoyl]-L-alanine (CHEBI:59565) is enantiomer of N-[4-(4-nitrophenylphospho)butanoyl]-D-alanine (CHEBI:45002)
Incoming N-[4-(4-nitrophenylphospho)butanoyl]-D-alanine (CHEBI:45002) is enantiomer of N-[4-(4-nitrophenylphospho)butanoyl]-L-alanine (CHEBI:59565)
IUPAC Name
N-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanoyl}-L-alanine
Synonyms Sources
N-[4-(4-nitrophenylphospho)butyryl]-L-alanine ChEBI
p-nitrophenyl phosphonobutanoyl L-alanine ChEBI
Manual Xrefs Databases
1KN2 PDB
PNE PDBeChem
View more database links
Registry Number Type Source
9151198 Reaxys Registry Number Reaxys
Citation
D'Souza LJ, Gigant B, Knossow M, Green BS (2002)
Remarkable remote chiral recognition in a reaction mediated by a catalytic antibody.
Journal of the American Chemical Society 124, 2114-2115 [PubMed:11878955]
[show Abstract]
Last Modified
31 December 2016