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035 : Summary
Code ![](/pdbe/static/images/help.png)
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035
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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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(2S)-2,7-bis(phosphonooxy)heptanoic 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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C7 H16 O10 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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322.143 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=C(O)C(OP(=O)(O)O)CCCCCOP(=O)(O)O |
SMILES
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CACTVS |
3.370 |
OC(=O)[CH](CCCCCO[P](O)(O)=O)O[P](O)(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.0 |
C(CCC(C(=O)O)OP(=O)(O)O)CCOP(=O)(O)O |
Canonical SMILES
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CACTVS |
3.370 |
OC(=O)[C@H](CCCCCO[P](O)(O)=O)O[P](O)(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
C(CC[C@@H](C(=O)O)OP(=O)(O)O)CCOP(=O)(O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C7H16O10P2/c8-7(9)6(17-19(13,14)15)4-2-1-3-5-16-18(10,11)12/h6H,1-5H2,(H,8,9)(H2,10,11,12)(H2,13,14,15)/t6-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | OZYHUBGACYJJJF-LURJTMIESA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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35 (19 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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2010-11-09
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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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