IT8

(2R)-2-acetamido-N-(3-bromanylprop-2-ynyl)-3-methyl-butanamide

Created:	2022-04-12
Last modified:	2022-11-23

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1 entries where IT8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	1
Bond Count	29
Aromatic Bond Count	0

2D diagram of IT8

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Chemical Component Summary
Name	(2R)-2-acetamido-N-(3-bromanylprop-2-ynyl)-3-methyl-butanamide
Systematic Name (OpenEye OEToolkits)	(2~{R})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)-3-methyl-butanamide
Formula	C₁₀ H₁₅ Br N₂ O₂
Molecular Weight	275.142
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)[CH](NC(C)=O)C(=O)NCC#CBr
SMILES	OpenEye OEToolkits	2.0.7	CC(C)C(C(=O)NCC#CBr)NC(=O)C
Canonical SMILES	CACTVS	3.385	CC(C)[C@@H](NC(C)=O)C(=O)NCC#CBr
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)[C@H](C(=O)NCC#CBr)NC(=O)C
InChI	InChI	1.06	InChI=1S/C10H15BrN2O2/c1-7(2)9(13-8(3)14)10(15)12-6-4-5-11/h7,9H,6H2,1-3H3,(H,12,15)(H,13,14)/t9-/m1/s1
InChIKey	InChI	1.06	CJJHABIKNVXMKJ-SECBINFHSA-N

Related Resource References

Resource Name	Reference
PubChem	165430643

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.