JOE

2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]-6-nitro-benzoic acid

Created:	2019-03-13
Last modified:	2019-08-07

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1 entries where JOE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	1
Bond Count	32
Aromatic Bond Count	6

2D diagram of JOE

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Chemical Component Summary
Name	2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]-6-nitro-benzoic acid
Systematic Name (OpenEye OEToolkits)	2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]-6-nitro-benzoic acid
Formula	C₁₂ H₉ N₃ O₇
Molecular Weight	307.216
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)c1c(cccc1[N+]([O-])=O)C(=O)N[CH]2CC(=O)NC2=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(c(c1)[N+](=O)[O-])C(=O)O)C(=O)NC2CC(=O)NC2=O
Canonical SMILES	CACTVS	3.385	OC(=O)c1c(cccc1[N+]([O-])=O)C(=O)N[C@H]2CC(=O)NC2=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(c(c1)[N+](=O)[O-])C(=O)O)C(=O)N[C@H]2CC(=O)NC2=O
InChI	InChI	1.03	InChI=1S/C12H9N3O7/c16-8-4-6(11(18)14-8)13-10(17)5-2-1-3-7(15(21)22)9(5)12(19)20/h1-3,6H,4H2,(H,13,17)(H,19,20)(H,14,16,18)/t6-/m0/s1
InChIKey	InChI	1.03	DWGKCZUFQWKKEW-LURJTMIESA-N

Related Resource References

Resource Name	Reference
PubChem	138756815

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