5EN

4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide

Created:	2015-09-16
Last modified:	2016-03-09

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1 entries where 5EN is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	2
Bond Count	51
Aromatic Bond Count	12

2D diagram of 5EN

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Chemical Component Summary
Name	4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
Systematic Name (OpenEye OEToolkits)	4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(2S,3S)-4,4-bis(fluoranyl)-3-methyl-3-oxidanyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]benzamide
Formula	C₂₂ H₁₉ F₂ N₃ O₄
Molecular Weight	427.401
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2cc(C#CC#Cc1ccc(N)cc1)ccc2C(NC(C(C(F)F)(O)C)C(=O)NO)=O
SMILES	CACTVS	3.385	C[C](O)(C(F)F)[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO
SMILES	OpenEye OEToolkits	1.9.2	CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)(C(F)F)O
Canonical SMILES	CACTVS	3.385	C[C@@](O)(C(F)F)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO
Canonical SMILES	OpenEye OEToolkits	1.9.2	C[C@]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)(C(F)F)O
InChI	InChI	1.03	InChI=1S/C22H19F2N3O4/c1-22(30,21(23)24)18(20(29)27-31)26-19(28)16-10-6-14(7-11-16)4-2-3-5-15-8-12-17(25)13-9-15/h6-13,18,21,30-31H,25H2,1H3,(H,26,28)(H,27,29)/t18-,22+/m1/s1
InChIKey	InChI	1.03	HJOKUNVOXGDMLS-GCJKJVERSA-N

Related Resource References

Resource Name	Reference
PubChem	89787752

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.