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CKX : Summary
Code ![](/pdbe/static/images/help.png)
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CKX
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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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(2~{S},3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)-2-propyl-piperidine-3-carboxylic 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 H17 N O4
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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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203.236 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CCC[CH]1NC[CH](O)[CH](O)[CH]1C(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCCC1C(C(C(CN1)O)O)C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
CCC[C@@H]1NC[C@@H](O)[C@H](O)[C@H]1C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CCC[C@H]1[C@@H]([C@H]([C@@H](CN1)O)O)C(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C9H17NO4/c1-2-3-5-7(9(13)14)8(12)6(11)4-10-5/h5-8,10-12H,2-4H2,1H3,(H,13,14)/t5-,6+,7-,8-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | FBBVTGIVZAYALR-YWIQKCBGSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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31 (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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2019-05-09
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-05
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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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