HQ6

N-[(3R,4S,5R,6R,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)azepan-4-yl]acetamide

Created:	2008-12-17
Last modified:	2011-06-04

Find Related PDB Entry
1 entries where HQ6 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	34
Chiral Atom Count	5
Bond Count	34
Aromatic Bond Count	0

2D diagram of HQ6

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N-[(3R,4S,5R,6R,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)azepan-4-yl]acetamide
Systematic Name (OpenEye OEToolkits)	N-[(3R,4S,5R,6R,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)azepan-4-yl]ethanamide
Formula	C₉ H₁₈ N₂ O₅
Molecular Weight	234.25
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC1C(O)C(O)C(NCC1O)CO)C
SMILES	CACTVS	3.352	CC(=O)N[CH]1[CH](O)CN[CH](CO)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	1.6.1	CC(=O)NC1C(CNC(C(C1O)O)CO)O
Canonical SMILES	CACTVS	3.352	CC(=O)N[C@H]1[C@H](O)CN[C@H](CO)[C@@H](O)[C@@H]1O
Canonical SMILES	OpenEye OEToolkits	1.6.1	CC(=O)N[C@H]1[C@@H](CN[C@@H]([C@H]([C@@H]1O)O)CO)O
InChI	InChI	1.03	InChI=1S/C9H18N2O5/c1-4(13)11-7-6(14)2-10-5(3-12)8(15)9(7)16/h5-10,12,14-16H,2-3H2,1H3,(H,11,13)/t5-,6-,7+,8-,9-/m1/s1
InChIKey	InChI	1.03	RJAFVDFBXXHCRJ-SYHAXYEDSA-N

Related Resource References

Resource Name	Reference
PubChem	25220908
ChEMBL	CHEMBL541702

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.