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FA3 : Summary
Code ![](/pdbe/static/images/help.png)
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FA3
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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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2-ANHYDRO-3-FLUORO-QUINIC 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 H9 F O5
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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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192.142 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 |
FC1=CC(O)(C(=O)O)CC(O)C1O |
SMILES
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CACTVS |
3.341 |
O[CH]1C[C](O)(C=C(F)[CH]1O)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
C1C(C(C(=CC1(C(=O)O)O)F)O)O |
Canonical SMILES
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CACTVS |
3.341 |
O[C@@H]1C[C@@](O)(C=C(F)[C@H]1O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)F)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C7H9FO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h1,4-5,9-10,13H,2H2,(H,11,12)/t4-,5-,7+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | DGZQZSSRYAJDAX-XAHCXIQSSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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22 (13 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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2004-04-16
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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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