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212 : Summary
Code ![](/pdbe/static/images/help.png)
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212
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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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ALENDRONATE
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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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C4 H13 N O7 P2
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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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249.096 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=P(O)(O)C(O)(CCCN)P(=O)(O)O |
SMILES
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CACTVS |
3.341 |
NCCCC(O)([P](O)(O)=O)[P](O)(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN |
Canonical SMILES
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CACTVS |
3.341 |
NCCCC(O)([P](O)(O)=O)[P](O)(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | OGSPWJRAVKPPFI-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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27 (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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2006-01-11
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-01
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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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