QSN

N-[6-(1H-imidazol-1-yl)-7-nitro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]methanesulfonamide

Created:	2011-03-29
Last modified:	2011-06-04

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1 entries where QSN is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	37
Aromatic Bond Count	12

2D diagram of QSN

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Chemical Component Summary
Name	N-[6-(1H-imidazol-1-yl)-7-nitro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]methanesulfonamide
Systematic Name (OpenEye OEToolkits)	N-(6-imidazol-1-yl-7-nitro-2,4-dioxo-1H-quinazolin-3-yl)methanesulfonamide
Formula	C₁₂ H₁₀ N₆ O₆ S
Molecular Weight	366.309
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c2c(n1ccnc1)cc3C(=O)N(C(=O)Nc3c2)NS(=O)(=O)C
SMILES	CACTVS	3.370	C[S](=O)(=O)NN1C(=O)Nc2cc(c(cc2C1=O)n3ccnc3)[N+]([O-])=O
SMILES	OpenEye OEToolkits	1.7.0	CS(=O)(=O)NN1C(=O)c2cc(c(cc2NC1=O)[N+](=O)[O-])n3ccnc3
Canonical SMILES	CACTVS	3.370	C[S](=O)(=O)NN1C(=O)Nc2cc(c(cc2C1=O)n3ccnc3)[N+]([O-])=O
Canonical SMILES	OpenEye OEToolkits	1.7.0	CS(=O)(=O)NN1C(=O)c2cc(c(cc2NC1=O)[N+](=O)[O-])n3ccnc3
InChI	InChI	1.03	InChI=1S/C12H10N6O6S/c1-25(23,24)15-17-11(19)7-4-9(16-3-2-13-6-16)10(18(21)22)5-8(7)14-12(17)20/h2-6,15H,1H3,(H,14,20)
InChIKey	InChI	1.03	CSIKZRHFFDICGQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	11646308
ChEMBL	CHEMBL1738879

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.