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476 : Summary
Code ![](/pdbe/static/images/help.png)
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476
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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-butyl-1-(2,2-diphosphonoethyl)pyridinium
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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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C11 H20 N O6 P2
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Formal charge ![](/pdbe/static/images/help.png)
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1
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Molecular weight ![](/pdbe/static/images/help.png)
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324.227 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 |
O=P(O)(O)C(P(=O)(O)O)C[n+]1cccc(c1)CCCC |
SMILES
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CACTVS |
3.370 |
CCCCc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CCCCc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O |
Canonical SMILES
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CACTVS |
3.370 |
CCCCc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CCCCc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C11H19NO6P2/c1-2-3-5-10-6-4-7-12(8-10)9-11(19(13,14)15)20(16,17)18/h4,6-8,11H,2-3,5,9H2,1H3,(H3-,13,14,15,16,17,18)/p+1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | QVWIHYAQHVVJSB-UHFFFAOYSA-O |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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40 (20 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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2013-04-05
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Last modified at ![](/pdbe/static/images/help.png)
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2014-02-28
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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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