U1C

Dantrolene

Created:	2022-08-01
Last modified:	2024-12-11

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4 entries where U1C is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	0
Bond Count	35
Aromatic Bond Count	11

2D diagram of U1C

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Chemical Component Summary
Name	Dantrolene
Synonyms	1-[(Z)-{[5-(4-nitrophenyl)furan-2-yl]methylidene}amino]imidazolidine-2,4-dione
Systematic Name (OpenEye OEToolkits)	1-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione
Formula	C₁₄ H₁₀ N₄ O₅
Molecular Weight	314.253
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c1ccc(cc1)c1ccc(\C=N/N2CC(=O)NC2=O)o1
SMILES	CACTVS	3.385	[O-][N+](=O)c1ccc(cc1)c2oc(cc2)C=NN3CC(=O)NC3=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2ccc(o2)C=NN3CC(=O)NC3=O)[N+](=O)[O-]
Canonical SMILES	CACTVS	3.385	[O-][N+](=O)c1ccc(cc1)c2oc(cc2)\C=N/N3CC(=O)NC3=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2ccc(o2)C=NN3CC(=O)NC3=O)[N+](=O)[O-]
InChI	InChI	1.06	InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/b15-7-
InChIKey	InChI	1.06	OZOMQRBLCMDCEG-CHHVJCJISA-N

Related Resource References

Resource Name	Reference
PubChem	5378825
ChEMBL	CHEMBL1618718

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