|
GLA : Summary
Code
|
GLA
|
One-letter code
|
X
|
Molecule name
|
alpha-D-galactopyranose
|
Synonyms
|
alpha-D-galactose
D-galactose
galactose
ALPHA D-GALACTOSE
|
Systematic names
|
|
Formula
|
C6 H12 O6
|
Formal charge
|
0
|
Molecular weight
|
180.156 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
OC1C(O)C(OC(O)C1O)CO |
SMILES
|
CACTVS |
3.341 |
OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C(C1C(C(C(C(O1)O)O)O)O)O |
Canonical SMILES
|
CACTVS |
3.341 |
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O |
|
IUPAC InChI | InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1 |
IUPAC InChI key | WQZGKKKJIJFFOK-PHYPRBDBSA-N |
Is part of |
RAF
, MLB
, LMO
, STW
|
|
wwPDB Information |
Atom count
|
24 (12 without Hydrogen)
|
Polymer type
|
Saccharide
|
Type description
|
D-saccharide, alpha linking
|
Type code
|
ATOMS
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
1999-07-08
|
Last modified at
|
2020-07-17
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
|
GLA : 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 |
S |
N |
N |
0 |
1.424 |
-0.489 |
-0.382 |
2 |
C2 |
C |
C2 |
R |
N |
N |
0 |
0.392 |
-0.498 |
-1.512 |
3 |
C3 |
C |
C3 |
S |
N |
N |
0 |
-0.65 |
0.592 |
-1.244 |
4 |
C4 |
C |
C4 |
R |
N |
N |
0 |
-1.222 |
0.387 |
0.163 |
5 |
C5 |
C |
C5 |
R |
N |
N |
0 |
-0.068 |
0.33 |
1.166 |
6 |
C6 |
C |
C6 |
N |
N |
N |
0 |
-0.63 |
0.161 |
2.579 |
7 |
O1 |
O |
O1 |
N |
N |
Y |
0 |
2.043 |
0.797 |
-0.316 |
8 |
O2 |
O |
O2 |
N |
N |
N |
0 |
1.044 |
-0.242 |
-2.757 |
9 |
O3 |
O |
O3 |
N |
N |
N |
0 |
-1.7 |
0.498 |
-2.209 |
10 |
O4 |
O |
O4 |
N |
N |
N |
0 |
-1.958 |
-0.836 |
0.206 |
11 |
O5 |
O |
O5 |
N |
N |
N |
0 |
0.783 |
-0.771 |
0.859 |
12 |
O6 |
O |
O6 |
N |
N |
N |
0 |
0.446 |
0.112 |
3.517 |
13 |
H1 |
H |
H1 |
N |
N |
N |
0 |
2.183 |
-1.246 |
-0.578 |
14 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-0.097 |
-1.47 |
-1.55 |
15 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-0.18 |
1.573 |
-1.309 |
16 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-1.881 |
1.218 |
0.414 |
17 |
H5 |
H |
H5 |
N |
N |
N |
0 |
0.504 |
1.256 |
1.112 |
18 |
H61 |
H |
H61 |
N |
N |
N |
0 |
-1.202 |
-0.764 |
2.634 |
19 |
H62 |
H |
H62 |
N |
N |
N |
0 |
-1.279 |
1.004 |
2.815 |
20 |
HO1 |
H |
HO1 |
N |
N |
Y |
0 |
2.688 |
0.76 |
0.403 |
21 |
HO2 |
H |
HO2 |
N |
N |
Y |
0 |
1.695 |
-0.947 |
-2.882 |
22 |
HO3 |
H |
HO3 |
N |
N |
Y |
0 |
-1.293 |
0.62 |
-3.078 |
23 |
HO4 |
H |
HO4 |
N |
N |
Y |
0 |
-2.669 |
-0.758 |
-0.443 |
24 |
HO6 |
H |
HO6 |
N |
N |
Y |
0 |
0.05 |
0.005 |
4.393 |
GLA : 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 |
O5 |
C |
O |
sing |
1.42 |
N |
N |
4 |
C1 |
H1 |
C |
H |
sing |
1.09 |
N |
N |
5 |
C2 |
C3 |
C |
C |
sing |
1.53 |
N |
N |
6 |
C2 |
O2 |
C |
O |
sing |
1.43 |
N |
N |
7 |
C2 |
H2 |
C |
H |
sing |
1.09 |
N |
N |
8 |
C3 |
C4 |
C |
C |
sing |
1.53 |
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 |
1.53 |
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 |
1.43 |
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 |
GLA : Used in PDB Entries
Total Number of PDB Entries: 285
|