N11

6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexan-1-ol

Created:	2009-04-08
Last modified:	2020-06-05

Find Related PDB Entry
2 entries where N11 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	35
Chiral Atom Count	0
Bond Count	36
Aromatic Bond Count	10

2D diagram of N11

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexan-1-ol
Synonyms	6-(7-Nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol
Systematic Name (OpenEye OEToolkits)	6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)sulfanyl]hexan-1-ol
Formula	C₁₂ H₁₅ N₃ O₄ S
Molecular Weight	297.33
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-][N+](=O)c1ccc(SCCCCCCO)c2nonc12
SMILES	CACTVS	3.341	OCCCCCCSc1ccc(c2nonc12)[N+]([O-])=O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c2c(c1[N+](=O)[O-])non2)SCCCCCCO
Canonical SMILES	CACTVS	3.341	OCCCCCCSc1ccc(c2nonc12)[N+]([O-])=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(c2c(c1[N+](=O)[O-])non2)SCCCCCCO
InChI	InChI	1.03	InChI=1S/C12H15N3O4S/c16-7-3-1-2-4-8-20-10-6-5-9(15(17)18)11-12(10)14-19-13-11/h5-6,16H,1-4,7-8H2
InChIKey	InChI	1.03	RGXYYAZGELLKDA-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1234570
PubChem	9817686
ChEMBL	CHEMBL1234570

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.