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295 : Summary
Code ![](/pdbe/static/images/help.png)
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295
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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,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic 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 H9 F 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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200.164 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 |
Fc1ccc(cc1)C(O)C(O)C(=O)O |
SMILES
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CACTVS |
3.341 |
O[CH]([CH](O)c1ccc(F)cc1)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1C(C(C(=O)O)O)O)F |
Canonical SMILES
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CACTVS |
3.341 |
O[C@@H]([C@@H](O)c1ccc(F)cc1)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1[C@@H]([C@@H](C(=O)O)O)O)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C9H9FO4/c10-6-3-1-5(2-4-6)7(11)8(12)9(13)14/h1-4,7-8,11-12H,(H,13,14)/t7-,8-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | DWYLYIVEFVSGCP-YUMQZZPRSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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23 (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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2007-11-27
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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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