F70

cyanomethyl 4-(4-oxo-4H-chromen-2-yl)benzoate

Created:	2013-06-18
Last modified:	2013-10-30

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1 entries where F70 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	0
Bond Count	36
Aromatic Bond Count	12

2D diagram of F70

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Chemical Component Summary
Name	cyanomethyl 4-(4-oxo-4H-chromen-2-yl)benzoate
Systematic Name (OpenEye OEToolkits)	cyanomethyl 4-(4-oxidanylidenechromen-2-yl)benzoate
Formula	C₁₈ H₁₁ N O₄
Molecular Weight	305.284
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCC#N)c3ccc(C=2Oc1ccccc1C(=O)C=2)cc3
SMILES	CACTVS	3.370	O=C(OCC#N)c1ccc(cc1)C2=CC(=O)c3ccccc3O2
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)C(=O)OCC#N
Canonical SMILES	CACTVS	3.370	O=C(OCC#N)c1ccc(cc1)C2=CC(=O)c3ccccc3O2
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)C(=O)OCC#N
InChI	InChI	1.03	InChI=1S/C18H11NO4/c19-9-10-22-18(21)13-7-5-12(6-8-13)17-11-15(20)14-3-1-2-4-16(14)23-17/h1-8,11H,10H2
InChIKey	InChI	1.03	VHZDBQAQWIEXCK-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2431803
PubChem	2817491
ChEMBL	CHEMBL2431803

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.