![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
P6F : Summary
Code ![](/pdbe/static/images/help.png)
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P6F
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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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1,6-di-O-phosphono-D-fructose
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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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C6 H14 O12 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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340.116 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)OCC(=O)C(O)C(O)C(O)COP(=O)(O)O |
SMILES
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CACTVS |
3.341 |
O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)C(=O)CO[P](O)(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
C(C(C(C(C(=O)COP(=O)(O)O)O)O)O)OP(=O)(O)O |
Canonical SMILES
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CACTVS |
3.341 |
O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)C(=O)CO[P](O)(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)OP(=O)(O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | XPYBSIWDXQFNMH-UYFOZJQFSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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34 (20 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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2009-03-02
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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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P6F : Atoms of Molecule
Total Number of Atoms: 34
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
P1 |
P |
P1 |
N |
N |
N |
0 |
5.226 |
0.938 |
-0.014 |
2 |
O1P |
O |
O1P |
N |
N |
N |
0 |
5.787 |
0.742 |
-1.51 |
3 |
O2P |
O |
O2P |
N |
N |
N |
0 |
6.428 |
0.751 |
1.04 |
4 |
O3P |
O |
O3P |
N |
N |
N |
0 |
4.656 |
2.297 |
0.124 |
5 |
O1 |
O |
O1 |
N |
N |
N |
0 |
4.081 |
-0.155 |
0.278 |
6 |
C1 |
C |
C1 |
N |
N |
N |
0 |
2.835 |
-0.184 |
-0.421 |
7 |
C2 |
C |
C2 |
N |
N |
N |
0 |
1.997 |
-1.327 |
0.092 |
8 |
O2 |
O |
O2 |
N |
N |
N |
0 |
2.423 |
-2.043 |
0.965 |
9 |
C3 |
C |
C3 |
S |
N |
N |
0 |
0.627 |
-1.575 |
-0.486 |
10 |
O3 |
O |
O3 |
N |
N |
N |
0 |
0.182 |
-2.88 |
-0.11 |
11 |
C4 |
C |
C4 |
R |
N |
N |
0 |
-0.35 |
-0.528 |
0.051 |
12 |
O4 |
O |
O4 |
N |
N |
N |
0 |
-0.324 |
-0.539 |
1.48 |
13 |
C5 |
C |
C5 |
R |
N |
N |
0 |
-1.764 |
-0.853 |
-0.435 |
14 |
O5 |
O |
O5 |
N |
N |
N |
0 |
-1.791 |
-0.842 |
-1.864 |
15 |
C6 |
C |
C6 |
N |
N |
N |
0 |
-2.742 |
0.194 |
0.101 |
16 |
O6 |
O |
O6 |
N |
N |
N |
0 |
-4.076 |
-0.173 |
-0.255 |
17 |
P2 |
P |
P2 |
N |
N |
N |
0 |
-5.364 |
0.705 |
0.148 |
18 |
O4P |
O |
O4P |
N |
N |
N |
0 |
-5.381 |
0.912 |
1.613 |
19 |
O5P |
O |
O5P |
N |
N |
N |
0 |
-5.295 |
2.132 |
-0.595 |
20 |
O6P |
O |
O6P |
N |
N |
N |
0 |
-6.703 |
-0.069 |
-0.3 |
21 |
HO1P |
H |
HO1P |
N |
N |
N |
0 |
6.176 |
-0.128 |
-1.673 |
22 |
HO2P |
H |
HO2P |
N |
N |
N |
0 |
7.155 |
1.378 |
0.923 |
23 |
H1 |
H |
H1 |
N |
N |
N |
0 |
2.306 |
0.756 |
-0.259 |
24 |
H1A |
H |
H1A |
N |
N |
N |
0 |
3.019 |
-0.317 |
-1.487 |
25 |
H3 |
H |
H3 |
N |
N |
N |
0 |
0.673 |
-1.506 |
-1.572 |
26 |
HO3 |
H |
HO3 |
N |
N |
N |
0 |
0.117 |
-3.013 |
0.846 |
27 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-0.06 |
0.459 |
-0.31 |
28 |
HO4 |
H |
HO4 |
N |
N |
N |
0 |
-0.572 |
-1.388 |
1.871 |
29 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-2.054 |
-1.84 |
-0.075 |
30 |
HO5 |
H |
HO5 |
N |
N |
N |
0 |
-1.542 |
0.007 |
-2.255 |
31 |
HO6P |
H |
HO6P |
N |
N |
N |
0 |
-7.52 |
0.403 |
-0.088 |
32 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-2.657 |
0.248 |
1.187 |
33 |
H6A |
H |
H6A |
N |
N |
N |
0 |
-2.505 |
1.167 |
-0.33 |
34 |
HO5P |
H |
HO5P |
N |
N |
N |
0 |
-5.281 |
2.072 |
-1.56 |
P6F : Chemical Bonds
Total Number of Bonds: 33
P6F : Used in PDB Entries
Total Number of PDB Entries: 9
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