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A8C : Summary
Code 
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A8C
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One-letter code 
|
X
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Molecule name 
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3-(methylsulfanyl)propanoic acid
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Systematic names 
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Formula 
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C4 H8 O2 S
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Formal charge 
|
0
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Molecular weight 
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120.17 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
CSCCC(=O)O |
SMILES
|
CACTVS |
3.385 |
CSCCC(O)=O |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CSCCC(=O)O |
Canonical SMILES
|
CACTVS |
3.385 |
CSCCC(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CSCCC(=O)O |
|
IUPAC InChI  | InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6) |
IUPAC InChI key  | CAOMCZAIALVUPA-UHFFFAOYSA-N |
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wwPDB Information |
Atom count 
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15 (7 without Hydrogen)
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Polymer type 
|
Bound ligand
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Type description 
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NON-POLYMER
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Type code 
|
HETAIN
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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 
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2018-10-18
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Last modified at 
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2019-06-28
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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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