JGB

(~{E})-3-[3,4-bis(oxidanyl)phenyl]-2-cyano-prop-2-enamide

Created:	2019-02-20
Last modified:	2019-02-27

Find Related PDB Entry
1 entries where JGB is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	23
Chiral Atom Count	0
Bond Count	23
Aromatic Bond Count	6

2D diagram of JGB

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(~{E})-3-[3,4-bis(oxidanyl)phenyl]-2-cyano-prop-2-enamide
Systematic Name (OpenEye OEToolkits)	(~{E})-3-[3,4-bis(oxidanyl)phenyl]-2-cyano-prop-2-enamide
Formula	C₁₀ H₈ N₂ O₃
Molecular Weight	204.182
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	NC(=O)C(=Cc1ccc(O)c(O)c1)C#N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1C=C(C#N)C(=O)N)O)O
Canonical SMILES	CACTVS	3.385	NC(=O)/C(=C/c1ccc(O)c(O)c1)C#N
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1/C=C(\C#N)/C(=O)N)O)O
InChI	InChI	1.03	InChI=1S/C10H8N2O3/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,(H2,12,15)/b7-3+
InChIKey	InChI	1.03	USOXQZNJFMKTKJ-XVNBXDOJSA-N

Related Resource References

Resource Name	Reference
PubChem	5328768
ChEMBL	CHEMBL296407

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.