|
Z5J : Summary
Code
|
Z5J
|
One-letter code
|
X
|
Molecule name
|
beta-L-Olivopyranose
|
Systematic names
|
|
Formula
|
C6 H12 O4
|
Formal charge
|
0
|
Molecular weight
|
148.157 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
OC1C(OC(O)CC1O)C |
SMILES
|
CACTVS |
3.370 |
C[CH]1O[CH](O)C[CH](O)[CH]1O |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC1C(C(CC(O1)O)O)O |
Canonical SMILES
|
CACTVS |
3.370 |
C[C@@H]1O[C@H](O)C[C@H](O)[C@H]1O |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
C[C@H]1[C@@H]([C@H](CC(O1)O)O)O |
|
IUPAC InChI | InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6-/m0/s1 |
IUPAC InChI key | FDWRIIDFYSUTDP-BXKVDMCESA-N |
|
wwPDB Information |
Atom count
|
22 (10 without Hydrogen)
|
Polymer type
|
Saccharide
|
Type description
|
L-saccharide, beta linking
|
Type code
|
ATOMS
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2012-12-18
|
Last modified at
|
2020-07-17
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
|
Z5J : Atoms of Molecule
Total Number of Atoms: 22
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
O4 |
O |
O1 |
N |
N |
N |
0 |
2.478 |
-0.322 |
0.242 |
2 |
C4 |
C |
C1 |
R |
N |
N |
0 |
1.142 |
-0.14 |
-0.229 |
3 |
C5 |
C |
C2 |
S |
N |
N |
0 |
0.257 |
-1.277 |
0.289 |
4 |
C6 |
C |
C3 |
N |
N |
N |
0 |
0.76 |
-2.609 |
-0.268 |
5 |
O5 |
O |
O2 |
N |
N |
N |
0 |
-1.091 |
-1.061 |
-0.135 |
6 |
C3 |
C |
C4 |
S |
N |
N |
0 |
0.596 |
1.196 |
0.284 |
7 |
O3 |
O |
O3 |
N |
N |
N |
0 |
1.372 |
2.268 |
-0.254 |
8 |
C2 |
C |
C5 |
N |
N |
N |
0 |
-0.862 |
1.345 |
-0.162 |
9 |
C1 |
C |
C6 |
S |
N |
N |
0 |
-1.67 |
0.151 |
0.354 |
10 |
O1 |
O |
O4 |
N |
N |
Y |
0 |
-3.019 |
0.254 |
-0.106 |
11 |
HO1 |
H |
H4O |
N |
N |
Y |
0 |
-3.589 |
-0.472 |
0.183 |
12 |
H4 |
H |
H11 |
N |
N |
N |
0 |
1.136 |
-0.142 |
-1.319 |
13 |
H5 |
H |
H21 |
N |
N |
N |
0 |
0.296 |
-1.3 |
1.378 |
14 |
H61 |
H |
H31 |
N |
N |
N |
0 |
1.788 |
-2.773 |
0.055 |
15 |
H62 |
H |
H32 |
N |
N |
N |
0 |
0.13 |
-3.419 |
0.101 |
16 |
H63 |
H |
H33 |
N |
N |
N |
0 |
0.721 |
-2.586 |
-1.357 |
17 |
H3 |
H |
H41 |
N |
N |
N |
0 |
0.649 |
1.218 |
1.373 |
18 |
HO3 |
H |
H3O |
N |
N |
Y |
0 |
1.081 |
3.146 |
0.03 |
19 |
H21 |
H |
H51 |
N |
N |
N |
0 |
-1.276 |
2.267 |
0.246 |
20 |
H22 |
H |
H52 |
N |
N |
N |
0 |
-0.909 |
1.373 |
-1.25 |
21 |
H1 |
H |
H61 |
N |
N |
N |
0 |
-1.656 |
0.146 |
1.444 |
22 |
HO4 |
H |
H1O |
N |
N |
Y |
0 |
3.095 |
0.363 |
-0.049 |
Z5J : Chemical Bonds
Total Number of Bonds: 22
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
O4 |
C4 |
O |
C |
sing |
1.43 |
N |
N |
2 |
C4 |
C5 |
C |
C |
sing |
1.53 |
N |
N |
3 |
C4 |
C3 |
C |
C |
sing |
1.53 |
N |
N |
4 |
C4 |
H4 |
C |
H |
sing |
1.09 |
N |
N |
5 |
C5 |
C6 |
C |
C |
sing |
1.53 |
N |
N |
6 |
C5 |
O5 |
C |
O |
sing |
1.43 |
N |
N |
7 |
C5 |
H5 |
C |
H |
sing |
1.09 |
N |
N |
8 |
C6 |
H61 |
C |
H |
sing |
1.09 |
N |
N |
9 |
C6 |
H62 |
C |
H |
sing |
1.09 |
N |
N |
10 |
C6 |
H63 |
C |
H |
sing |
1.09 |
N |
N |
11 |
O5 |
C1 |
O |
C |
sing |
1.43 |
N |
N |
12 |
C3 |
O3 |
C |
O |
sing |
1.43 |
N |
N |
13 |
C3 |
C2 |
C |
C |
sing |
1.53 |
N |
N |
14 |
C3 |
H3 |
C |
H |
sing |
1.09 |
N |
N |
15 |
O3 |
HO3 |
O |
H |
sing |
0.97 |
N |
N |
16 |
C2 |
C1 |
C |
C |
sing |
1.53 |
N |
N |
17 |
C2 |
H21 |
C |
H |
sing |
1.09 |
N |
N |
18 |
C2 |
H22 |
C |
H |
sing |
1.09 |
N |
N |
19 |
C1 |
O1 |
C |
O |
sing |
1.43 |
N |
N |
20 |
C1 |
H1 |
C |
H |
sing |
1.09 |
N |
N |
21 |
HO1 |
O1 |
H |
O |
sing |
0.97 |
N |
N |
22 |
O4 |
HO4 |
O |
H |
sing |
0.97 |
N |
N |
Z5J : Used in PDB Entries
Total Number of PDB Entries: 0
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
|