JPQ

~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-3-methyl-but-2-enamide

Created:	2019-03-15
Last modified:	2019-08-07

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1 entries where JPQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	26
Chiral Atom Count	1
Bond Count	26
Aromatic Bond Count	0

2D diagram of JPQ

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Chemical Component Summary
Name	~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-3-methyl-but-2-enamide
Systematic Name (OpenEye OEToolkits)	~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-3-methyl-but-2-enamide
Formula	C₉ H₁₂ N₂ O₃
Molecular Weight	196.203
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)=CC(=O)N[CH]1CC(=O)NC1=O
SMILES	OpenEye OEToolkits	2.0.7	CC(=CC(=O)NC1CC(=O)NC1=O)C
Canonical SMILES	CACTVS	3.385	CC(C)=CC(=O)N[C@H]1CC(=O)NC1=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(=CC(=O)N[C@H]1CC(=O)NC1=O)C
InChI	InChI	1.03	InChI=1S/C9H12N2O3/c1-5(2)3-7(12)10-6-4-8(13)11-9(6)14/h3,6H,4H2,1-2H3,(H,10,12)(H,11,13,14)/t6-/m0/s1
InChIKey	InChI	1.03	RSHQAELIOFFTCL-LURJTMIESA-N

Related Resource References

Resource Name	Reference
PubChem	138756827

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.