NIY

META-NITRO-TYROSINE

Created:	2001-10-24
Last modified:	2024-09-27

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5 entries where NIY is found as a standalone ligand1 entries where NIY is covalently linked to polymer or other heterogen groups 34 entries where NIY is found in a polymer sequence

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Chemical Details
Formal Charge	0
Atom Count	26
Chiral Atom Count	1
Bond Count	26
Aromatic Bond Count	6

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Chemical Component Summary
Name	META-NITRO-TYROSINE
Systematic Name (OpenEye OEToolkits)	(2S)-2-amino-3-(4-hydroxy-3-nitro-phenyl)propanoic acid
Formula	C₉ H₁₀ N₂ O₅
Molecular Weight	226.186
Type	L-PEPTIDE LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=[N+]([O-])c1cc(ccc1O)CC(C(=O)O)N
SMILES	CACTVS	3.341	N[CH](Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(cc1CC(C(=O)O)N)[N+](=O)[O-])O
Canonical SMILES	CACTVS	3.341	N[C@@H](Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(cc1C[C@@H](C(=O)O)N)[N+](=O)[O-])O
InChI	InChI	1.03	InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1
InChIKey	InChI	1.03	FBTSQILOGYXGMD-LURJTMIESA-N

Drug Info: DrugBank

DrugBank ID	DB03867
Name	3-nitro-L-tyrosine
Groups	experimental
Synonyms	(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid L-3-Nitrotyrosine 3-nitro-L-tyrosine 3-Nitro-L-tyrosine
Categories	Amino Acids Amino Acids, Aromatic Amino Acids, Cyclic Amino Acids, Peptides, and Proteins
CAS number	621-44-3

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Glutathione reductase, mitochondrial	MALLPRALSAGAGPSWRRAARAFRGFLLLLPEPAALTRALSRAMACRQEP...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682