Y16

(E,2R,3R,4S,5R)-N-(2-azanyl-2-oxidanylidene-ethyl)-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide

Created:	2010-11-15
Last modified:	2012-06-17

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2 entries where Y16 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	4
Bond Count	47
Aromatic Bond Count	0

2D diagram of Y16

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Chemical Component Summary
Name	(E,2R,3R,4S,5R)-N-(2-azanyl-2-oxidanylidene-ethyl)-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide
Systematic Name (OpenEye OEToolkits)	(E,2R,3R,4S,5R)-N-(2-azanyl-2-oxidanylidene-ethyl)-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide
Formula	C₁₄ H₂₆ N₂ O₆
Molecular Weight	318.366
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCC(=O)N)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C
SMILES	CACTVS	3.370	CO[CH]([CH](O)[CH](O)[CH](O)C=CC(C)(C)C)C(=O)NCC(N)=O
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C)C=CC(C(C(C(C(=O)NCC(=O)N)OC)O)O)O
Canonical SMILES	CACTVS	3.370	CO[C@H]([C@H](O)[C@@H](O)[C@H](O)\C=C\C(C)(C)C)C(=O)NCC(N)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C)/C=C/[C@H]([C@@H]([C@H]([C@H](C(=O)NCC(=O)N)OC)O)O)O
InChI	InChI	1.03	InChI=1S/C14H26N2O6/c1-14(2,3)6-5-8(17)10(19)11(20)12(22-4)13(21)16-7-9(15)18/h5-6,8,10-12,17,19-20H,7H2,1-4H3,(H2,15,18)(H,16,21)/b6-5+/t8-,10+,11-,12-/m1/s1
InChIKey	InChI	1.03	AVLHKXXFCITIMH-JXTMJACFSA-N

Related Resource References

Resource Name	Reference
PubChem	51035427
ChEMBL	CHEMBL1738934

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.