JN1

(6R)-5,6-dihydro-1H-2,6-methano-1lambda~6~-1lambda~6~,2,5-benzothiadiazocine-1,1,4(3H)-trione

Created:	2018-09-11
Last modified:	2018-10-10

Find Related PDB Entry
2 entries where JN1 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	26
Chiral Atom Count	2
Bond Count	28
Aromatic Bond Count	6

2D diagram of JN1

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(6R)-5,6-dihydro-1H-2,6-methano-1lambda~6~-1lambda~6~,2,5-benzothiadiazocine-1,1,4(3H)-trione
Systematic Name (OpenEye OEToolkits)	(1~{R},9~{S})-8,8-bis(oxidanylidene)-8$l^{6}-thia-9,12-diazatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-11-one
Formula	C₁₀ H₁₀ N₂ O₃ S
Molecular Weight	238.263
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3ccc2c(C1CN(CC(=O)N1)S2(=O)=O)c3
SMILES	CACTVS	3.385	O=C1C[N]2C[CH](N1)c3ccccc3[S]2(=O)=O
SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)C3CN(S2(=O)=O)CC(=O)N3
Canonical SMILES	CACTVS	3.385	O=C1C[N@@]2C[C@H](N1)c3ccccc3[S]2(=O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)[C@@H]3C[N@](S2(=O)=O)CC(=O)N3
InChI	InChI	1.03	InChI=1S/C10H10N2O3S/c13-10-6-12-5-8(11-10)7-3-1-2-4-9(7)16(12,14)15/h1-4,8H,5-6H2,(H,11,13)/t8-/m0/s1
InChIKey	InChI	1.03	OILUHIZMKUPPSN-QMMMGPOBSA-N

Related Resource References

Resource Name	Reference
PubChem	134817751

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.