M4B

6-methyl-5-nitro-4-phenyl-1~{H}-pyrimidin-2-one

Created:	2019-10-03
Last modified:	2020-03-04

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1 entries where M4B is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	26
Chiral Atom Count	0
Bond Count	27
Aromatic Bond Count	6

2D diagram of M4B

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Chemical Component Summary
Name	6-methyl-5-nitro-4-phenyl-1~{H}-pyrimidin-2-one
Systematic Name (OpenEye OEToolkits)	6-methyl-5-nitro-4-phenyl-1~{H}-pyrimidin-2-one
Formula	C₁₁ H₉ N₃ O₃
Molecular Weight	231.207
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC1=C(C(=NC(=O)N1)c2ccccc2)[N+]([O-])=O
SMILES	OpenEye OEToolkits	2.0.7	CC1=C(C(=NC(=O)N1)c2ccccc2)[N+](=O)[O-]
Canonical SMILES	CACTVS	3.385	CC1=C(C(=NC(=O)N1)c2ccccc2)[N+]([O-])=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC1=C(C(=NC(=O)N1)c2ccccc2)[N+](=O)[O-]
InChI	InChI	1.03	InChI=1S/C11H9N3O3/c1-7-10(14(16)17)9(13-11(15)12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13,15)
InChIKey	InChI	1.03	BMHIIRNFKJMVNM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	145994373

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.