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M2S : Summary
Code ![](/pdbe/static/images/help.png)
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M2S
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One-letter code ![](/pdbe/static/images/help.png)
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M
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Molecule name ![](/pdbe/static/images/help.png)
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3-{[(R)-methylsulfinyl]methyl}-L-valine
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Synonyms ![](/pdbe/static/images/help.png)
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3,3-dimethyl-methionine sulfoxide
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C7 H15 N O3 S
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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193.264 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=S(C)CC(C)(C)C(N)C(=O)O |
SMILES
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CACTVS |
3.341 |
C[S](=O)CC(C)(C)[CH](N)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)(CS(=O)C)C(C(=O)O)N |
Canonical SMILES
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CACTVS |
3.341 |
C[S@@](=O)CC(C)(C)[C@H](N)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)(C[S@](=O)C)[C@@H](C(=O)O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C7H15NO3S/c1-7(2,4-12(3)11)5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-,12-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MOBZVMLNWJMVLB-DAZVOFDJSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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27 (12 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Amino Acid
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Type description ![](/pdbe/static/images/help.png)
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L-peptide linking
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Type code ![](/pdbe/static/images/help.png)
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ATOMP
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Is modified ![](/pdbe/static/images/help.png)
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Yes
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Standard parent ![](/pdbe/static/images/help.png)
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MET
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Defined at ![](/pdbe/static/images/help.png)
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2008-06-03
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Last modified at ![](/pdbe/static/images/help.png)
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2023-11-03
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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