IIV

(2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)butanediamide

Created:	2022-03-22
Last modified:	2022-11-23

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1 entries where IIV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	28
Chiral Atom Count	1
Bond Count	27
Aromatic Bond Count	0

2D diagram of IIV

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Chemical Component Summary
Name	(2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)butanediamide
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)butanediamide
Formula	C₉ H₁₂ Br N₃ O₃
Molecular Weight	290.114
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(=O)N[CH](CC(N)=O)C(=O)NCC#CBr
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)NC(CC(=O)N)C(=O)NCC#CBr
Canonical SMILES	CACTVS	3.385	CC(=O)N[C@@H](CC(N)=O)C(=O)NCC#CBr
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N[C@@H](CC(=O)N)C(=O)NCC#CBr
InChI	InChI	1.06	InChI=1S/C9H12BrN3O3/c1-6(14)13-7(5-8(11)15)9(16)12-4-2-3-10/h7H,4-5H2,1H3,(H2,11,15)(H,12,16)(H,13,14)/t7-/m0/s1
InChIKey	InChI	1.06	JMTFRQZEUVQLRL-ZETCQYMHSA-N

Related Resource References

Resource Name	Reference
PubChem	165430634

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.