WEB

alpha-D-psicopyranose

Created:	2023-10-02
Last modified:	2023-10-25

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1 entries where WEB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	24
Chiral Atom Count	4
Bond Count	24
Aromatic Bond Count	0

2D diagram of WEB

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Chemical Component Summary
Name	alpha-D-psicopyranose
Synonyms	(2~{S},3~{R},4~{R},5~{R})-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
Systematic Name (OpenEye OEToolkits)	(2~{S},3~{R},4~{R},5~{R})-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
Formula	C₆ H₁₂ O₆
Molecular Weight	180.156
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC[C]1(O)OC[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	2.0.7	C1C(C(C(C(O1)(CO)O)O)O)O
Canonical SMILES	CACTVS	3.385	OC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C1[C@H]([C@H]([C@H]([C@@](O1)(CO)O)O)O)O
InChI	InChI	1.06	InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m1/s1
InChIKey	InChI	1.06	LKDRXBCSQODPBY-KAZBKCHUSA-N

Related Resource References

Resource Name	Reference
PubChem	10130221
CCDC/CSD	OGETAW, OGETAW01, XULKIA
COD	2240554

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.