JO8

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

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

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1 entries where JO8 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 JO8

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Chemical Component Summary
Name	3-azanyl-2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]benzoic acid
Systematic Name (OpenEye OEToolkits)	3-azanyl-2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]benzoic acid
Formula	C₁₂ H₁₁ N₃ O₅
Molecular Weight	277.233
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Nc1cccc(C(O)=O)c1C(=O)N[CH]2CC(=O)NC2=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(c(c1)N)C(=O)NC2CC(=O)NC2=O)C(=O)O
Canonical SMILES	CACTVS	3.385	Nc1cccc(C(O)=O)c1C(=O)N[C@H]2CC(=O)NC2=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(c(c1)N)C(=O)N[C@H]2CC(=O)NC2=O)C(=O)O
InChI	InChI	1.03	InChI=1S/C12H11N3O5/c13-6-3-1-2-5(12(19)20)9(6)11(18)14-7-4-8(16)15-10(7)17/h1-3,7H,4,13H2,(H,14,18)(H,19,20)(H,15,16,17)/t7-/m0/s1
InChIKey	InChI	1.03	OHXATMBWWVLISO-ZETCQYMHSA-N

Related Resource References

Resource Name	Reference
PubChem	138756816

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.