5NU

5-nitrouracil

Created:	2012-10-25
Last modified:	2013-09-11

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3 entries where 5NU is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	14
Chiral Atom Count	0
Bond Count	14
Aromatic Bond Count	0

2D diagram of 5NU

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Chemical Component Summary
Name	5-nitrouracil
Systematic Name (OpenEye OEToolkits)	5-nitro-1H-pyrimidine-2,4-dione
Formula	C₄ H₃ N₃ O₄
Molecular Weight	157.084
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1C([N+]([O-])=O)=CNC(=O)N1
SMILES	CACTVS	3.370	[O-][N+](=O)C1=CNC(=O)NC1=O
SMILES	OpenEye OEToolkits	1.7.6	C1=C(C(=O)NC(=O)N1)[N+](=O)[O-]
Canonical SMILES	CACTVS	3.370	[O-][N+](=O)C1=CNC(=O)NC1=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	C1=C(C(=O)NC(=O)N1)[N+](=O)[O-]
InChI	InChI	1.03	InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)
InChIKey	InChI	1.03	TUARVSWVPPVUGS-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	69135, 86295174, 86261395
ChEMBL	CHEMBL323780
ChEBI	CHEBI:60763
CCDC/CSD	NIMGAR, NIMGAR01, NURAMH02, NIMFOE, NURAMH01, JESMUQ, JESMOK, JESNIF, NURAMH, JESMEA, GATMUL, JESMAW, JESNAX, NIMFOE02, NIMFOE01, GATMOF

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.