![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
9S7 : Summary
Code ![](/pdbe/static/images/help.png)
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9S7
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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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5-acetamido-2,6-anhydro-3,5,8-trideoxy-3-fluoro-D-threo-L-galacto-nononic acid
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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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C11 H18 F N 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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295.262 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 |
12.01 |
O=C(O)C1C(F)C(C(C(O1)C(O)CCO)NC(=O)C)O |
SMILES
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CACTVS |
3.385 |
CC(=O)N[CH]1[CH](O)[CH](F)[CH](O[CH]1[CH](O)CCO)C(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(=O)NC1C(C(C(OC1C(CCO)O)C(=O)O)F)O |
Canonical SMILES
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CACTVS |
3.385 |
CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@H](O[C@H]1[C@H](O)CCO)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(=O)N[C@@H]1[C@H]([C@H](C(O[C@H]1[C@@H](CCO)O)C(=O)O)F)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C11H18FNO7/c1-4(15)13-7-8(17)6(12)10(11(18)19)20-9(7)5(16)2-3-14/h5-10,14,16-17H,2-3H2,1H3,(H,13,15)(H,18,19)/t5-,6-,7-,8+,9+,10+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MCQSBVLYLCZSNU-AIGBEWNKSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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38 (20 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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2017-06-07
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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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9S7 : Atoms of Molecule
Total Number of Atoms: 38
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
O1B |
O |
O1B |
N |
N |
N |
0 |
-3.292 |
1.653 |
-0.671 |
2 |
C1 |
C |
C1 |
N |
N |
N |
0 |
-2.58 |
2.216 |
0.126 |
3 |
O1A |
O |
O1A |
N |
N |
N |
0 |
-2.896 |
3.448 |
0.555 |
4 |
C2 |
C |
C2 |
R |
N |
N |
0 |
-1.341 |
1.533 |
0.644 |
5 |
C3 |
C |
C3 |
R |
N |
N |
0 |
-0.102 |
2.303 |
0.181 |
6 |
F1 |
F |
F1 |
N |
N |
N |
0 |
-0.094 |
2.379 |
-1.216 |
7 |
O6 |
O |
O6 |
N |
N |
N |
0 |
-1.287 |
0.197 |
0.139 |
8 |
C6 |
C |
C6 |
R |
N |
N |
0 |
-0.158 |
-0.553 |
0.593 |
9 |
C7 |
C |
C7 |
R |
N |
N |
0 |
-0.22 |
-1.968 |
0.014 |
10 |
C8 |
C |
C8 |
N |
N |
N |
0 |
-1.561 |
-2.608 |
0.376 |
11 |
C9 |
C |
C9 |
N |
N |
N |
0 |
-1.574 |
-4.064 |
-0.094 |
12 |
O9 |
O |
O9 |
N |
N |
N |
0 |
-2.827 |
-4.663 |
0.245 |
13 |
O7 |
O |
O7 |
N |
N |
N |
0 |
-0.089 |
-1.907 |
-1.408 |
14 |
C5 |
C |
C5 |
R |
N |
N |
0 |
1.129 |
0.134 |
0.127 |
15 |
C4 |
C |
C4 |
R |
N |
N |
0 |
1.155 |
1.569 |
0.66 |
16 |
O4 |
O |
O4 |
N |
N |
N |
0 |
2.317 |
2.241 |
0.169 |
17 |
N5 |
N |
N5 |
N |
N |
N |
0 |
2.289 |
-0.601 |
0.639 |
18 |
C10 |
C |
C10 |
N |
N |
N |
0 |
3.47 |
-0.527 |
-0.005 |
19 |
O10 |
O |
O10 |
N |
N |
N |
0 |
3.574 |
0.147 |
-1.008 |
20 |
C11 |
C |
C11 |
N |
N |
N |
0 |
4.663 |
-1.283 |
0.522 |
21 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-3.703 |
3.844 |
0.197 |
22 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-1.368 |
1.509 |
1.734 |
23 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-0.12 |
3.309 |
0.6 |
24 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-0.169 |
-0.604 |
1.681 |
25 |
H5 |
H |
H5 |
N |
N |
N |
0 |
0.592 |
-2.565 |
0.429 |
26 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-1.7 |
-2.574 |
1.457 |
27 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-2.368 |
-2.062 |
-0.112 |
28 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-1.435 |
-4.099 |
-1.174 |
29 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-0.767 |
-4.611 |
0.394 |
30 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-2.906 |
-5.588 |
-0.024 |
31 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-0.779 |
-1.39 |
-1.844 |
32 |
H12 |
H |
H12 |
N |
N |
N |
0 |
1.16 |
0.149 |
-0.963 |
33 |
H13 |
H |
H13 |
N |
N |
N |
0 |
1.176 |
1.553 |
1.75 |
34 |
H14 |
H |
H14 |
N |
N |
N |
0 |
2.397 |
3.157 |
0.468 |
35 |
H15 |
H |
H15 |
N |
N |
N |
0 |
2.205 |
-1.14 |
1.441 |
36 |
H16 |
H |
H16 |
N |
N |
N |
0 |
4.38 |
-1.827 |
1.423 |
37 |
H17 |
H |
H17 |
N |
N |
N |
0 |
5.01 |
-1.987 |
-0.234 |
38 |
H18 |
H |
H18 |
N |
N |
N |
0 |
5.463 |
-0.581 |
0.758 |
9S7 : Chemical Bonds
Total Number of Bonds: 38
9S7 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
9S7 |
5w2w ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724171465422) |
Bound ligand
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1 |
1 |
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