Y50

E-3-(3-azanyl-4-methoxy-phenyl)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)prop-2-en-1-one

Created:	2017-10-19
Last modified:	2018-04-11

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1 entries where Y50 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	0
Bond Count	52
Aromatic Bond Count	12

2D diagram of Y50

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Chemical Component Summary
Name	E-3-(3-azanyl-4-methoxy-phenyl)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)prop-2-en-1-one
Systematic Name (OpenEye OEToolkits)	(~{E})-3-(3-azanyl-4-methoxy-phenyl)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)prop-2-en-1-one
Formula	C₂₂ H₂₃ N O₄
Molecular Weight	365.422
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1ccc(C=CC(=O)c2ccc(OC)c3C=CC(C)(C)Oc23)cc1N
SMILES	OpenEye OEToolkits	2.0.6	CC1(C=Cc2c(ccc(c2O1)C(=O)C=Cc3ccc(c(c3)N)OC)OC)C
Canonical SMILES	CACTVS	3.385	COc1ccc(/C=C/C(=O)c2ccc(OC)c3C=CC(C)(C)Oc23)cc1N
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC1(C=Cc2c(ccc(c2O1)C(=O)/C=C/c3ccc(c(c3)N)OC)OC)C
InChI	InChI	1.03	InChI=1S/C22H23NO4/c1-22(2)12-11-16-19(25-3)10-7-15(21(16)27-22)18(24)8-5-14-6-9-20(26-4)17(23)13-14/h5-13H,23H2,1-4H3/b8-5+
InChIKey	InChI	1.03	IUIOXMRMRADSKI-VMPITWQZSA-N

Related Resource References

Resource Name	Reference
PubChem	72188750
ChEMBL	CHEMBL3338195

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.