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PAE : Summary
Code ![](/pdbe/static/images/help.png)
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PAE
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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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PHOSPHONOACETIC 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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C2 H5 O5 P
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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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140.032 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=C(O)CP(=O)(O)O |
SMILES
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CACTVS |
3.341 |
OC(=O)C[P](O)(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
C(C(=O)O)P(=O)(O)O |
Canonical SMILES
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CACTVS |
3.341 |
OC(=O)C[P](O)(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C(C(=O)O)P(=O)(O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | XUYJLQHKOGNDPB-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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13 (8 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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2000-05-01
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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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