UM9

2,2-dimethyl-3-oxobutyl 2-acetamido-2-deoxy-beta-D-glucopyranoside

Created:	2023-03-14
Last modified:	2023-05-24

Find Related PDB Entry
1 entries where UM9 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	47
Chiral Atom Count	5
Bond Count	47
Aromatic Bond Count	0

2D diagram of UM9

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2,2-dimethyl-3-oxobutyl 2-acetamido-2-deoxy-beta-D-glucopyranoside
Systematic Name (OpenEye OEToolkits)	~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-2-(2,2-dimethyl-3-oxidanylidene-butoxy)-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]ethanamide
Formula	C₁₄ H₂₅ N O₇
Molecular Weight	319.351
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(=O)C(C)(C)COC1OC(CO)C(O)C(O)C1NC(C)=O
SMILES	CACTVS	3.385	CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1OCC(C)(C)C(C)=O
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)C(C)(C)COC1C(C(C(C(O1)CO)O)O)NC(=O)C
Canonical SMILES	CACTVS	3.385	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCC(C)(C)C(C)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(=O)C(C)(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C
InChI	InChI	1.06	InChI=1S/C14H25NO7/c1-7(17)14(3,4)6-21-13-10(15-8(2)18)12(20)11(19)9(5-16)22-13/h9-13,16,19-20H,5-6H2,1-4H3,(H,15,18)/t9-,10-,11-,12-,13-/m1/s1
InChIKey	InChI	1.06	UAKFZHMRCJMULU-SYLRKERUSA-N

Related Resource References

Resource Name	Reference
PubChem	168069211

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.