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DS8 : Summary
Code ![](/pdbe/static/images/help.png)
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DS8
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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~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{S},4~{R},6~{R})-2-(hydroxymethyl)-6-oxidanyl-oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol
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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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C13 H24 O7
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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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292.325 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
C[CH]1O[CH](C[CH]2C[CH](O)O[CH](CO)C2)[CH](O)[CH](O)[CH]1O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC1C(C(C(C(O1)CC2CC(OC(C2)O)CO)O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
C[C@@H]1O[C@@H](C[C@@H]2C[C@H](O)O[C@H](CO)C2)[C@@H](O)[C@H](O)[C@@H]1O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C[C@H]2C[C@H](O[C@H](C2)O)CO)O)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C13H24O7/c1-6-11(16)13(18)12(17)9(19-6)3-7-2-8(5-14)20-10(15)4-7/h6-18H,2-5H2,1H3/t6-,7+,8-,9-,10+,11+,12+,13+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ROOQANRWEBNDFF-VBFQFBHJSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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44 (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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2018-01-29
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Last modified at ![](/pdbe/static/images/help.png)
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2019-01-25
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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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DS8 : Atoms of Molecule
Total Number of Atoms: 44
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 |
-1.245 |
-0.395 |
-0.347 |
2 |
C2 |
C |
C2 |
S |
N |
N |
0 |
-2.41 |
-1.077 |
-1.07 |
3 |
C3 |
C |
C3 |
R |
N |
N |
0 |
-3.702 |
-0.306 |
-0.78 |
4 |
C4 |
C |
C4 |
S |
N |
N |
0 |
-3.916 |
-0.243 |
0.736 |
5 |
C5 |
C |
C5 |
S |
N |
N |
0 |
-2.693 |
0.407 |
1.389 |
6 |
C6 |
C |
C6 |
N |
N |
N |
0 |
-2.544 |
1.842 |
0.88 |
7 |
C7 |
C |
C7 |
N |
N |
N |
0 |
0.039 |
-1.193 |
-0.583 |
8 |
C8 |
C |
C8 |
R |
N |
N |
0 |
2.666 |
1.583 |
-0.129 |
9 |
O2 |
O |
O1 |
N |
N |
N |
0 |
-2.54 |
-2.421 |
-0.603 |
10 |
O3 |
O |
O2 |
N |
N |
N |
0 |
-3.596 |
1.019 |
-1.304 |
11 |
C11 |
C |
C11 |
N |
N |
N |
0 |
2.491 |
-1.297 |
-0.101 |
12 |
C9 |
C |
C9 |
N |
N |
N |
0 |
1.432 |
0.881 |
-0.701 |
13 |
O4 |
O |
O3 |
N |
N |
N |
0 |
-5.079 |
0.536 |
1.021 |
14 |
C10 |
C |
C10 |
R |
N |
N |
0 |
1.224 |
-0.447 |
0.034 |
15 |
C12 |
C |
C12 |
S |
N |
N |
0 |
3.684 |
-0.51 |
0.447 |
16 |
C13 |
C |
C13 |
N |
N |
N |
0 |
4.964 |
-1.328 |
0.262 |
17 |
O5 |
O |
O4 |
N |
N |
N |
0 |
-1.522 |
-0.341 |
1.054 |
18 |
O8 |
O |
O5 |
N |
N |
N |
0 |
2.899 |
2.797 |
-0.847 |
19 |
O12 |
O |
O6 |
N |
N |
N |
0 |
3.803 |
0.727 |
-0.258 |
20 |
O13 |
O |
O7 |
N |
N |
N |
0 |
6.059 |
-0.647 |
0.877 |
21 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-1.12 |
0.617 |
-0.732 |
22 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-2.22 |
-1.081 |
-2.143 |
23 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-4.543 |
-0.817 |
-1.247 |
24 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-4.047 |
-1.251 |
1.128 |
25 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-2.821 |
0.416 |
2.472 |
26 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-3.494 |
2.365 |
0.987 |
27 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-1.779 |
2.356 |
1.462 |
28 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-2.253 |
1.827 |
-0.17 |
29 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-0.053 |
-2.175 |
-0.119 |
30 |
H10 |
H |
H10 |
N |
N |
N |
0 |
0.202 |
-1.311 |
-1.654 |
31 |
H11 |
H |
H11 |
N |
N |
N |
0 |
2.5 |
1.811 |
0.924 |
32 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-3.261 |
-2.914 |
-1.02 |
33 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-4.38 |
1.564 |
-1.155 |
34 |
H14 |
H |
H14 |
N |
N |
N |
0 |
0.555 |
1.515 |
-0.563 |
35 |
H15 |
H |
H15 |
N |
N |
N |
0 |
1.581 |
0.69 |
-1.763 |
36 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-5.275 |
0.619 |
1.965 |
37 |
H17 |
H |
H17 |
N |
N |
N |
0 |
1.024 |
-0.253 |
1.088 |
38 |
H18 |
H |
H18 |
N |
N |
N |
0 |
2.372 |
-2.22 |
0.465 |
39 |
H19 |
H |
H19 |
N |
N |
N |
0 |
2.661 |
-1.532 |
-1.151 |
40 |
H20 |
H |
H20 |
N |
N |
N |
0 |
3.532 |
-0.31 |
1.508 |
41 |
H21 |
H |
H21 |
N |
N |
N |
0 |
4.839 |
-2.307 |
0.724 |
42 |
H24 |
H |
H24 |
N |
N |
N |
0 |
6.904 |
-1.109 |
0.798 |
43 |
H22 |
H |
H22 |
N |
N |
N |
0 |
5.164 |
-1.452 |
-0.803 |
44 |
H23 |
H |
H23 |
N |
N |
N |
0 |
3.668 |
3.295 |
-0.538 |
DS8 : Chemical Bonds
Total Number of Bonds: 45
DS8 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
DS8 |
6fhy ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724386273964) |
Bound ligand
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12 |
1 |
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