PRD_900098

METHYL 6-THIO-BETA-GENTIOBIOSIDE

Created:	2020-05-08
Last modified:	2020-07-29

PRD_900098 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 6MI1.

Find Related PDB Entries
8 entries where PRD_900098 is present

Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	10
Bond Count	49
Aromatic Bond Count	0

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Chemical Component Summary
Name	METHYL 6-THIO-BETA-GENTIOBIOSIDE
Systematic Name (OpenEye OEToolkits)	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[[(2~{S},3~{S},4~{S},5~{R},6~{R})-6-methoxy-3,4,5-tris(oxidanyl)oxa n-2-yl]methylsulfanyl]oxane-3,4,5-triol
Formula	C₁₃ H₂₄ O₁₀ S
Molecular Weight	372.389
Type	SACCHARIDE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(OC(C(O)C(C1O)O)SCC2OC(C(C(C2O)O)O)OC)CO
SMILES	CACTVS	3.385	CO[CH]1O[CH](CS[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	2.0.6	COC1C(C(C(C(O1)CSC2C(C(C(C(O2)CO)O)O)O)O)O)O
Canonical SMILES	CACTVS	3.385	CO[C@@H]1O[C@H](CS[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Canonical SMILES	OpenEye OEToolkits	2.0.6	CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O
InChI	InChI	1.03	InChI=1S/C13H24O10S/c1-21-12-10(19)8(17)7(16)5(22-12)3-24-13-11(20)9(18)6(15)4(2-14)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7- ,8+,9+,10-,11-,12-,13+/m1/s1
InChIKey	InChI	1.03	WUUCBSYQRSZRQS-VHGSIDFWSA-N

Related Resource References

Resource Name	Reference
PubChem	138393370

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