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CXS : Summary
Code ![](/pdbe/static/images/help.png)
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CXS
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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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3-CYCLOHEXYL-1-PROPYLSULFONIC ACID
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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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C9 H19 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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221.317 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(=O)(O)CCCNC1CCCCC1 |
SMILES
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CACTVS |
3.341 |
O[S](=O)(=O)CCCNC1CCCCC1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
C1CCC(CC1)NCCCS(=O)(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
O[S](=O)(=O)CCCNC1CCCCC1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C1CCC(CC1)NCCCS(=O)(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | PJWWRFATQTVXHA-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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33 (14 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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1999-07-08
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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