JOQ

[4-(aminomethyl)phenyl]methyl ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamate

Created:	2019-03-14
Last modified:	2019-08-07

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1 entries where JOQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	1
Bond Count	36
Aromatic Bond Count	6

2D diagram of JOQ

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Chemical Component Summary
Name	[4-(aminomethyl)phenyl]methyl ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamate
Systematic Name (OpenEye OEToolkits)	[4-(aminomethyl)phenyl]methyl ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamate
Formula	C₁₃ H₁₅ N₃ O₄
Molecular Weight	277.276
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	NCc1ccc(COC(=O)N[CH]2CC(=O)NC2=O)cc1
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CN)COC(=O)NC2CC(=O)NC2=O
Canonical SMILES	CACTVS	3.385	NCc1ccc(COC(=O)N[C@H]2CC(=O)NC2=O)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CN)COC(=O)N[C@H]2CC(=O)NC2=O
InChI	InChI	1.03	InChI=1S/C13H15N3O4/c14-6-8-1-3-9(4-2-8)7-20-13(19)15-10-5-11(17)16-12(10)18/h1-4,10H,5-7,14H2,(H,15,19)(H,16,17,18)/t10-/m0/s1
InChIKey	InChI	1.03	PPHDAIUDWPTCMT-JTQLQIEISA-N

Related Resource References

Resource Name	Reference
PubChem	138756821

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.