JOB

5-azanyl-2-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]isoindole-1,3-dione

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

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1 entries where JOB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	28
Chiral Atom Count	1
Bond Count	30
Aromatic Bond Count	6

2D diagram of JOB

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Chemical Component Summary
Name	5-azanyl-2-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]isoindole-1,3-dione
Systematic Name (OpenEye OEToolkits)	5-azanyl-2-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]isoindole-1,3-dione
Formula	C₁₂ H₉ N₃ O₄
Molecular Weight	259.218
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Nc1ccc2C(=O)N([CH]3CC(=O)NC3=O)C(=O)c2c1
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1N)C(=O)N(C2=O)C3CC(=O)NC3=O
Canonical SMILES	CACTVS	3.385	Nc1ccc2C(=O)N([C@H]3CC(=O)NC3=O)C(=O)c2c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1N)C(=O)N(C2=O)[C@H]3CC(=O)NC3=O
InChI	InChI	1.03	InChI=1S/C12H9N3O4/c13-5-1-2-6-7(3-5)12(19)15(11(6)18)8-4-9(16)14-10(8)17/h1-3,8H,4,13H2,(H,14,16,17)/t8-/m0/s1
InChIKey	InChI	1.03	ZQAUOFWDVHCTPN-QMMMGPOBSA-N

Related Resource References

Resource Name	Reference
PubChem	138756818

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