08W

N-methyl-1-{3-[(methylsulfonyl)amino]-2,4-dioxo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinazolin-6-yl}-1H-imidazole-4-carboxamide

Created:	2011-10-26
Last modified:	2011-10-26

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1 entries where 08W is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	0
Bond Count	45
Aromatic Bond Count	11

2D diagram of 08W

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Chemical Component Summary
Name	N-methyl-1-{3-[(methylsulfonyl)amino]-2,4-dioxo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinazolin-6-yl}-1H-imidazole-4-carboxamide
Systematic Name (OpenEye OEToolkits)	N-methyl-1-[3-(methylsulfonylamino)-2,4-bis(oxidanylidene)-7-(trifluoromethyl)-1H-quinazolin-6-yl]imidazole-4-carboxamide
Formula	C₁₅ H₁₃ F₃ N₆ O₅ S
Molecular Weight	446.361
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC)c3ncn(c2c(cc1c(C(=O)N(C(=O)N1)NS(=O)(=O)C)c2)C(F)(F)F)c3
SMILES	CACTVS	3.370	CNC(=O)c1cn(cn1)c2cc3c(NC(=O)N(N[S](C)(=O)=O)C3=O)cc2C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.2	CNC(=O)c1cn(cn1)c2cc3c(cc2C(F)(F)F)NC(=O)N(C3=O)NS(=O)(=O)C
Canonical SMILES	CACTVS	3.370	CNC(=O)c1cn(cn1)c2cc3c(NC(=O)N(N[S](C)(=O)=O)C3=O)cc2C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	1.7.2	CNC(=O)c1cn(cn1)c2cc3c(cc2C(F)(F)F)NC(=O)N(C3=O)NS(=O)(=O)C
InChI	InChI	1.03	InChI=1S/C15H13F3N6O5S/c1-19-12(25)10-5-23(6-20-10)11-3-7-9(4-8(11)15(16,17)18)21-14(27)24(13(7)26)22-30(2,28)29/h3-6,22H,1-2H3,(H,19,25)(H,21,27)
InChIKey	InChI	1.03	HFRCANFHOYZAQE-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	54759161
ChEMBL	CHEMBL1940324

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.