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MA3 : Summary
Code 
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MA3
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One-letter code
|
X
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Molecule name
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methyl 4-thio-alpha-D-glucopyranoside
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Synonyms
|
O1-METHYL-4-DEOXY-4-THIO-ALPHA-D-GLUCOSE
methyl 4-thio-alpha-D-glucoside
methyl 4-thio-D-glucoside
methyl
4-thio-glucoside
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Systematic names
|
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Formula
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C7 H14 O5 S
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Formal charge
|
0
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Molecular weight
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210.248 Da
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SMILES
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| Type | Program | Version | Descriptor |
|---|
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SMILES
|
ACDLabs |
10.04 |
OC1C(O)C(S)C(OC1OC)CO |
|
SMILES
|
CACTVS |
3.341 |
CO[CH]1O[CH](CO)[CH](S)[CH](O)[CH]1O |
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SMILES
|
OpenEye OEToolkits |
1.5.0 |
COC1C(C(C(C(O1)CO)S)O)O |
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Canonical SMILES
|
CACTVS |
3.341 |
CO[C@H]1O[C@H](CO)[C@@H](S)[C@H](O)[C@H]1O |
|
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)S)O)O |
|
IUPAC InChI | InChI=1S/C7H14O5S/c1-11-7-5(10)4(9)6(13)3(2-8)12-7/h3-10,13H,2H2,1H3/t3-,4-,5-,6-,7+/m1/s1 |
IUPAC InChI key | PFROTWRHYMLGHR-GKHCUFPYSA-N |
|
wwPDB Information |
Atom count
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27 (13 without Hydrogen)
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Polymer type
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Saccharide
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Type description
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D-saccharide
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Type code
|
ATOMS
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Is modified
|
No
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Standard parent
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Not Assigned
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Defined at
|
1999-07-08
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Last modified at
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2020-07-17
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Status
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Released
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Obsoleted
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Not Assigned
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Protein Data Bank 
