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AHG : Summary
Code ![](/pdbe/static/images/help.png)
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AHG
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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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2,5-anhydro-1,6-di-O-phosphono-D-glucitol
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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 O11 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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324.116 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(OCC1OC(C(O)C1O)COP(=O)(O)O)(O)O |
SMILES
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CACTVS |
3.341 |
O[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1CO[P](O)(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
C(C1C(C(C(O1)COP(=O)(O)O)O)O)OP(=O)(O)O |
Canonical SMILES
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CACTVS |
3.341 |
O[C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1CO[P](O)(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C([C@H]1[C@H]([C@@H]([C@H](O1)COP(=O)(O)O)O)O)OP(=O)(O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C6H14O11P2/c7-5-3(1-15-18(9,10)11)17-4(6(5)8)2-16-19(12,13)14/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | WSMBXSQDFPTODV-JGWLITMVSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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33 (19 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Saccharide
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Type description ![](/pdbe/static/images/help.png)
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D-saccharide
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Type code ![](/pdbe/static/images/help.png)
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ATOMS
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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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1999-07-08
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Last modified at ![](/pdbe/static/images/help.png)
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2020-07-17
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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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AHG : Atoms of Molecule
Total Number of Atoms: 33
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 |
-1.084 |
-0.06 |
-3.997 |
2 |
O1P |
O |
O1P |
N |
N |
N |
0 |
-0.102 |
0.084 |
-5.095 |
3 |
O2P |
O |
O2P |
N |
N |
N |
0 |
-2.312 |
-0.977 |
-4.492 |
4 |
O3P |
O |
O3P |
N |
N |
N |
0 |
-1.635 |
1.391 |
-3.573 |
5 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-0.373 |
-0.755 |
-2.73 |
6 |
C1 |
C |
C1 |
N |
N |
N |
0 |
0.701 |
0.101 |
-2.339 |
7 |
C2 |
C |
C2 |
S |
N |
N |
0 |
1.422 |
-0.504 |
-1.133 |
8 |
C3 |
C |
C3 |
S |
N |
N |
0 |
2.525 |
0.453 |
-0.614 |
9 |
O3 |
O |
O3 |
N |
N |
N |
0 |
2.102 |
1.815 |
-0.706 |
10 |
C4 |
C |
C4 |
S |
N |
N |
0 |
2.664 |
0.018 |
0.865 |
11 |
O4 |
O |
O4 |
N |
N |
N |
0 |
3.768 |
-0.875 |
1.021 |
12 |
C5 |
C |
C5 |
R |
N |
N |
0 |
1.336 |
-0.701 |
1.173 |
13 |
O5 |
O |
O5 |
N |
N |
N |
0 |
0.523 |
-0.621 |
-0.008 |
14 |
C6 |
C |
C6 |
N |
N |
N |
0 |
0.63 |
-0.01 |
2.342 |
15 |
O6 |
O |
O6 |
N |
N |
N |
0 |
-0.598 |
-0.683 |
2.62 |
16 |
P2 |
P |
P2 |
N |
N |
N |
0 |
-1.284 |
0.091 |
3.853 |
17 |
O4P |
O |
O4P |
N |
N |
N |
0 |
-1.532 |
1.5 |
3.474 |
18 |
O5P |
O |
O5P |
N |
N |
N |
0 |
-2.682 |
-0.618 |
4.222 |
19 |
O6P |
O |
O6P |
N |
N |
N |
0 |
-0.304 |
0.043 |
5.13 |
20 |
HOP2 |
H |
HOP2 |
N |
N |
N |
0 |
-2.709 |
-0.526 |
-5.25 |
21 |
HOP3 |
H |
HOP3 |
N |
N |
N |
0 |
-2.27 |
1.251 |
-2.858 |
22 |
H11 |
H |
H11 |
N |
N |
N |
0 |
0.306 |
1.081 |
-2.072 |
23 |
H12 |
H |
H12 |
N |
N |
N |
0 |
1.402 |
0.205 |
-3.167 |
24 |
H2 |
H |
H2 |
N |
N |
N |
0 |
1.846 |
-1.475 |
-1.388 |
25 |
H3 |
H |
H3 |
N |
N |
N |
0 |
3.459 |
0.3 |
-1.154 |
26 |
HO3 |
H |
HO3 |
N |
N |
N |
0 |
2.809 |
2.354 |
-0.327 |
27 |
H4 |
H |
H4 |
N |
N |
N |
0 |
2.785 |
0.888 |
1.509 |
28 |
HO4 |
H |
HO4 |
N |
N |
N |
0 |
4.561 |
-0.388 |
0.758 |
29 |
H5 |
H |
H5 |
N |
N |
N |
0 |
1.529 |
-1.744 |
1.421 |
30 |
H61 |
H |
H61 |
N |
N |
N |
0 |
1.27 |
-0.043 |
3.223 |
31 |
H62 |
H |
H62 |
N |
N |
N |
0 |
0.425 |
1.027 |
2.08 |
32 |
HOP5 |
H |
HOP5 |
N |
N |
N |
0 |
-3.059 |
-0.124 |
4.963 |
33 |
HOP6 |
H |
HOP6 |
N |
N |
N |
0 |
-0.17 |
-0.89 |
5.343 |
AHG : Chemical Bonds
Total Number of Bonds: 33
AHG : Used in PDB Entries
Total Number of PDB Entries: 10
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