3DO

3-deoxy-beta-D-glucopyranose

Created:	2013-11-26
Last modified:	2020-07-17

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2 entries where 3DO is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	23
Chiral Atom Count	4
Bond Count	23
Aromatic Bond Count	0

2D diagram of 3DO

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Chemical Component Summary
Name	3-deoxy-beta-D-glucopyranose
Synonyms	3-deoxy-beta-D-ribo-hexopyranose; 3-deoxy-beta-D-glucose; 3-deoxy-D-glucose; 3-deoxy-glucose
Systematic Name (OpenEye OEToolkits)	(2R,3R,5S,6R)-6-(hydroxymethyl)oxane-2,3,5-triol
Formula	C₆ H₁₂ O₅
Molecular Weight	164.156
Type	D-SACCHARIDE, BETA LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC1C(OC(O)C(O)C1)CO
SMILES	CACTVS	3.385	OC[CH]1O[CH](O)[CH](O)C[CH]1O
SMILES	OpenEye OEToolkits	1.7.6	C1C(C(OC(C1O)O)CO)O
Canonical SMILES	CACTVS	3.385	OC[C@H]1O[C@@H](O)[C@H](O)C[C@@H]1O
Canonical SMILES	OpenEye OEToolkits	1.7.6	C1[C@@H]([C@H](O[C@H]([C@@H]1O)O)CO)O
InChI	InChI	1.03	InChI=1S/C6H12O5/c7-2-5-3(8)1-4(9)6(10)11-5/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1
InChIKey	InChI	1.03	RJDIFQMDPPUATQ-SLPGGIOYSA-N

Related Resource References

Resource Name	Reference
PubChem	11600723
CCDC/CSD	YIGGIF
COD	2016211

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.