![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
FRU : Summary
Code ![](/pdbe/static/images/help.png)
|
FRU
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
beta-D-fructofuranose
|
Synonyms ![](/pdbe/static/images/help.png)
|
beta-D-fructose
D-fructose
fructose
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C6 H12 O6
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
180.156 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
OC1C(O)C(OC1(O)CO)CO |
SMILES
|
CACTVS |
3.341 |
OC[CH]1O[C](O)(CO)[CH](O)[CH]1O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C(C1C(C(C(O1)(CO)O)O)O)O |
Canonical SMILES
|
CACTVS |
3.341 |
OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RFSUNEUAIZKAJO-ARQDHWQXSA-N |
Is part of ![](/pdbe/static/images/help.png) |
RAF
, W9T
, LBS
, LBS
, NYT
, NYT
, NYT
, SUC
|
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
24 (12 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Saccharide
|
Type description ![](/pdbe/static/images/help.png)
|
D-saccharide, beta linking
|
Type code ![](/pdbe/static/images/help.png)
|
ATOMS
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
1999-07-08
|
Last modified at ![](/pdbe/static/images/help.png)
|
2020-07-17
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|
|
FRU : Atoms of Molecule
Total Number of Atoms: 24
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
N |
N |
0 |
0.791 |
1.055 |
-1.776 |
2 |
C2 |
C |
C2 |
R |
N |
N |
0 |
0.144 |
-0.149 |
-1.09 |
3 |
C3 |
C |
C3 |
S |
N |
N |
0 |
-1.304 |
0.188 |
-0.689 |
4 |
C4 |
C |
C4 |
S |
N |
N |
0 |
-1.307 |
0.081 |
0.857 |
5 |
C5 |
C |
C5 |
R |
N |
N |
0 |
0.198 |
0.23 |
1.193 |
6 |
C6 |
C |
C6 |
N |
N |
N |
0 |
0.518 |
-0.427 |
2.536 |
7 |
O1 |
O |
O1 |
N |
N |
N |
0 |
2.138 |
0.735 |
-2.13 |
8 |
O2 |
O |
O2 |
N |
N |
Y |
0 |
0.154 |
-1.273 |
-1.972 |
9 |
O3 |
O |
O3 |
N |
N |
N |
0 |
-2.215 |
-0.752 |
-1.261 |
10 |
O4 |
O |
O4 |
N |
N |
N |
0 |
-2.072 |
1.137 |
1.44 |
11 |
O5 |
O |
O5 |
N |
N |
N |
0 |
0.858 |
-0.467 |
0.115 |
12 |
O6 |
O |
O6 |
N |
N |
N |
0 |
1.919 |
-0.319 |
2.798 |
13 |
H11 |
H |
H11 |
N |
N |
N |
0 |
0.229 |
1.307 |
-2.675 |
14 |
H12 |
H |
H12 |
N |
N |
N |
0 |
0.787 |
1.906 |
-1.095 |
15 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-1.56 |
1.202 |
-0.998 |
16 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-1.68 |
-0.89 |
1.179 |
17 |
H5 |
H |
H5 |
N |
N |
N |
0 |
0.487 |
1.281 |
1.203 |
18 |
H61 |
H |
H61 |
N |
N |
N |
0 |
0.235 |
-1.479 |
2.503 |
19 |
H62 |
H |
H62 |
N |
N |
N |
0 |
-0.037 |
0.074 |
3.328 |
20 |
HO1 |
H |
HO1 |
N |
N |
Y |
0 |
2.508 |
1.518 |
-2.558 |
21 |
HO2 |
H |
HO2 |
N |
N |
Y |
0 |
1.08 |
-1.452 |
-2.186 |
22 |
HO3 |
H |
HO3 |
N |
N |
Y |
0 |
-3.101 |
-0.491 |
-0.977 |
23 |
HO4 |
H |
HO4 |
N |
N |
Y |
0 |
-2.034 |
1.013 |
2.399 |
24 |
HO6 |
H |
HO6 |
N |
N |
Y |
0 |
2.078 |
-0.745 |
3.651 |
FRU : Chemical Bonds
Total Number of Bonds: 24
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
C1 |
C2 |
C |
C |
sing |
1.53 |
N |
N |
2 |
C1 |
O1 |
C |
O |
sing |
1.43 |
N |
N |
3 |
C1 |
H11 |
C |
H |
sing |
1.09 |
N |
N |
4 |
C1 |
H12 |
C |
H |
sing |
1.09 |
N |
N |
5 |
C2 |
C3 |
C |
C |
sing |
1.54 |
N |
N |
6 |
C2 |
O2 |
C |
O |
sing |
1.43 |
N |
N |
7 |
C2 |
O5 |
C |
O |
sing |
1.44 |
N |
N |
8 |
C3 |
C4 |
C |
C |
sing |
1.55 |
N |
N |
9 |
C3 |
O3 |
C |
O |
sing |
1.43 |
N |
N |
10 |
C3 |
H3 |
C |
H |
sing |
1.09 |
N |
N |
11 |
C4 |
C5 |
C |
C |
sing |
1.55 |
N |
N |
12 |
C4 |
O4 |
C |
O |
sing |
1.43 |
N |
N |
13 |
C4 |
H4 |
C |
H |
sing |
1.09 |
N |
N |
14 |
C5 |
C6 |
C |
C |
sing |
1.53 |
N |
N |
15 |
C5 |
O5 |
C |
O |
sing |
1.44 |
N |
N |
16 |
C5 |
H5 |
C |
H |
sing |
1.09 |
N |
N |
17 |
C6 |
O6 |
C |
O |
sing |
1.43 |
N |
N |
18 |
C6 |
H61 |
C |
H |
sing |
1.09 |
N |
N |
19 |
C6 |
H62 |
C |
H |
sing |
1.09 |
N |
N |
20 |
O1 |
HO1 |
O |
H |
sing |
0.97 |
N |
N |
21 |
O2 |
HO2 |
O |
H |
sing |
0.97 |
N |
N |
22 |
O3 |
HO3 |
O |
H |
sing |
0.97 |
N |
N |
23 |
O4 |
HO4 |
O |
H |
sing |
0.97 |
N |
N |
24 |
O6 |
HO6 |
O |
H |
sing |
0.97 |
N |
N |
FRU : Used in PDB Entries
Total Number of PDB Entries: 495
|