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8TY : Summary
Code ![](/pdbe/static/images/help.png)
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8TY
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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1-[4-(methylsulfonyl)piperazin-1-yl]ethan-1-one
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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 H14 N2 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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206.263 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 |
12.01 |
N1(C(C)=O)CCN(CC1)S(C)(=O)=O |
SMILES
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CACTVS |
3.385 |
CC(=O)N1CCN(CC1)[S](C)(=O)=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(=O)N1CCN(CC1)S(=O)(=O)C |
Canonical SMILES
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CACTVS |
3.385 |
CC(=O)N1CCN(CC1)[S](C)(=O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(=O)N1CCN(CC1)S(=O)(=O)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C7H14N2O3S/c1-7(10)8-3-5-9(6-4-8)13(2,11)12/h3-6H2,1-2H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | WGERBPBMMIAXAM-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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27 (13 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2017-03-03
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Last modified at ![](/pdbe/static/images/help.png)
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2017-03-10
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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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