56I

[(1R,2R,3R,4R,5S)-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)cyclohexyl]sulfamic acid

Created:	2021-07-07
Last modified:	2024-09-27

Find Related PDB Entry
2 entries where 56I is covalently linked to polymer or other heterogen groups

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	31
Chiral Atom Count	5
Bond Count	31
Aromatic Bond Count	0

2D diagram of 56I

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	[(1R,2R,3R,4R,5S)-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)cyclohexyl]sulfamic acid
Systematic Name (OpenEye OEToolkits)	[(1~{R},2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)cyclohexyl]sulfamic acid
Formula	C₇ H₁₅ N O₇ S
Molecular Weight	257.261
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC[CH]1[CH](O)[CH](O)[CH](O)C[CH]1N[S](O)(=O)=O
SMILES	OpenEye OEToolkits	2.0.7	C1C(C(C(C(C1O)O)O)CO)NS(=O)(=O)O
Canonical SMILES	CACTVS	3.385	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C[C@H]1N[S](O)(=O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)NS(=O)(=O)O
InChI	InChI	1.06	InChI=1S/C7H15NO7S/c9-2-3-4(8-16(13,14)15)1-5(10)7(12)6(3)11/h3-12H,1-2H2,(H,13,14,15)/t3-,4+,5-,6+,7+/m0/s1
InChIKey	InChI	1.06	QOECHHYORUOADE-PJEQPVAWSA-N

Related Resource References

Resource Name	Reference
PubChem	164575853

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.