PRD_900106

6-S-alpha-D-mannopyranosyl-6-thio-alpha-D-mannopyranose

Created:	2020-05-08
Last modified:	2020-08-05

PRD_900106 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3QT9.

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1 entry where PRD_900106 is present

Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	10
Bond Count	46
Aromatic Bond Count	0

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Chemical Component Summary
Name	6-S-alpha-D-mannopyranosyl-6-thio-alpha-D-mannopyranose
Systematic Name (OpenEye OEToolkits)	(2~{S},3~{S},4~{S},5~{S},6~{S})-6-[[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sul fanylmethyl]oxane-2,3,4,5-tetrol
Formula	C₁₂ H₂₂ O₁₀ S
Molecular Weight	358.362
Type	SACCHARIDE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(OC(C(C(C1O)O)O)CO)SCC2C(C(C(C(O2)O)O)O)O
SMILES	CACTVS	3.385	OC[CH]1O[CH](SC[CH]2O[CH](O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	2.0.7	C(C1C(C(C(C(O1)SCC2C(C(C(C(O2)O)O)O)O)O)O)O)O
Canonical SMILES	CACTVS	3.385	OC[C@H]1O[C@H](SC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)SC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)O)O)O)O)O)O)O)O
InChI	InChI	1.03	InChI=1S/C12H22O10S/c13-1-3-5(14)8(17)10(19)12(22-3)23-2-4-6(15)7(16)9(18)11(20)21-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+ ,10+,11+,12-/m1/s1
InChIKey	InChI	1.03	KLUQTOWGMHJQAC-LBGGPIGOSA-N

Related Resource References

Resource Name	Reference
PubChem	50909918

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