![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
SKD : Summary
Code ![](/pdbe/static/images/help.png)
|
SKD
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
2-ACETYLAMINO-7-(1,2-DIHYDROXY-ETHYL)-3-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCTANE-5-CARBOXYLIC ACID
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C11 H17 N O8
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
291.255 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C(NC1C(O)CC2(OC1C(O2)C(O)CO)C(=O)O)C |
SMILES
|
CACTVS |
3.341 |
CC(=O)N[CH]1[CH](O)C[C]2(O[CH]([CH](O)CO)[CH]1O2)C(O)=O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(=O)NC1C(CC2(OC1C(O2)C(CO)O)C(=O)O)O |
Canonical SMILES
|
CACTVS |
3.341 |
CC(=O)N[C@@H]1[C@@H](O)C[C@]2(O[C@H]([C@H](O)CO)[C@@H]1O2)C(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(=O)N[C@@H]1[C@H](C[C@@]2(O[C@H]1[C@H](O2)[C@@H](CO)O)C(=O)O)O |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C11H17NO8/c1-4(14)12-7-5(15)2-11(10(17)18)19-8(6(16)3-13)9(7)20-11/h5-9,13,15-16H,2-3H2,1H3,(H,12,14)(H,17,18)/t5-,6+,7+,8+,9+,11+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | NCMJSVDTRDLWJE-YRMXFSIDSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
37 (20 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
NON-POLYMER
|
Type code ![](/pdbe/static/images/help.png)
|
HETAIN
|
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)
|
2020-06-17
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|
|
SKD : Atoms of Molecule
Total Number of Atoms: 37
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 |
-2.791 |
-0.223 |
-0.843 |
2 |
C2 |
C |
C2 |
S |
N |
N |
0 |
-1.404 |
0.067 |
-0.33 |
3 |
C3 |
C |
C3 |
N |
N |
N |
0 |
-1.44 |
1.038 |
0.86 |
4 |
C4 |
C |
C4 |
S |
N |
N |
0 |
-0.004 |
1.434 |
1.219 |
5 |
C5 |
C |
C5 |
R |
N |
N |
0 |
0.842 |
0.167 |
1.389 |
6 |
C6 |
C |
C6 |
R |
N |
N |
0 |
0.669 |
-0.712 |
0.141 |
7 |
C7 |
C |
C7 |
R |
N |
N |
0 |
0.772 |
0.207 |
-1.099 |
8 |
C8 |
C |
C8 |
R |
N |
N |
0 |
1.315 |
-0.574 |
-2.297 |
9 |
C9 |
C |
C9 |
N |
N |
N |
0 |
1.342 |
0.333 |
-3.528 |
10 |
C10 |
C |
C10 |
N |
N |
N |
0 |
0.953 |
-0.314 |
3.775 |
11 |
C11 |
C |
C11 |
N |
N |
N |
0 |
0.492 |
-1.07 |
4.995 |
12 |
N5 |
N |
N5 |
N |
N |
N |
0 |
0.394 |
-0.567 |
2.575 |
13 |
O1A |
O |
O1A |
N |
N |
N |
0 |
-3.082 |
0.044 |
-1.984 |
14 |
O1B |
O |
O1B |
N |
N |
N |
0 |
-3.703 |
-0.782 |
-0.031 |
15 |
O4 |
O |
O4 |
N |
N |
N |
0 |
0.545 |
2.238 |
0.173 |
16 |
O6 |
O |
O6 |
N |
N |
N |
0 |
-0.722 |
-1.129 |
0.105 |
17 |
O7 |
O |
O7 |
N |
N |
N |
0 |
-0.575 |
0.643 |
-1.356 |
18 |
O8 |
O |
O8 |
N |
N |
N |
0 |
2.64 |
-1.026 |
-2.009 |
19 |
O9 |
O |
O9 |
N |
N |
N |
0 |
1.85 |
-0.396 |
-4.647 |
20 |
O10 |
O |
O10 |
N |
N |
N |
0 |
1.826 |
0.521 |
3.874 |
21 |
H31 |
H |
1H3 |
N |
N |
N |
0 |
-1.91 |
0.552 |
1.714 |
22 |
H32 |
H |
2H3 |
N |
N |
N |
0 |
-2.007 |
1.929 |
0.587 |
23 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-0.004 |
2.0 |
2.15 |
24 |
H5 |
H |
H5 |
N |
N |
N |
0 |
1.891 |
0.44 |
1.503 |
25 |
H6 |
H |
H6 |
N |
N |
N |
0 |
1.365 |
-1.55 |
0.103 |
26 |
H7 |
H |
H7 |
N |
N |
N |
0 |
1.412 |
1.062 |
-0.883 |
27 |
H8 |
H |
H8 |
N |
N |
N |
0 |
0.672 |
-1.432 |
-2.492 |
28 |
H91 |
H |
1H9 |
N |
N |
N |
0 |
0.332 |
0.678 |
-3.748 |
29 |
H92 |
H |
2H9 |
N |
N |
N |
0 |
1.985 |
1.191 |
-3.333 |
30 |
H111 |
H |
1H11 |
N |
N |
N |
0 |
1.055 |
-0.732 |
5.866 |
31 |
H112 |
H |
2H11 |
N |
N |
N |
0 |
-0.569 |
-0.887 |
5.156 |
32 |
H113 |
H |
3H11 |
N |
N |
N |
0 |
0.659 |
-2.137 |
4.846 |
33 |
HN5 |
H |
HN5 |
N |
N |
N |
0 |
-0.304 |
-1.235 |
2.497 |
34 |
HO9 |
H |
HO9 |
N |
N |
N |
0 |
1.85 |
0.21 |
-5.4 |
35 |
HOB1 |
H |
1HOB |
N |
N |
N |
0 |
-4.593 |
-0.969 |
-0.361 |
36 |
HO4 |
H |
HO4 |
N |
N |
N |
0 |
-0.015 |
3.022 |
0.099 |
37 |
HO8 |
H |
HO8 |
N |
N |
N |
0 |
3.174 |
-0.238 |
-1.843 |
SKD : Chemical Bonds
Total Number of Bonds: 38
SKD : Used in PDB Entries
Total Number of PDB Entries: 4
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
SKD |
2jkb ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725755761770) |
Bound ligand
|
1 |
1 |
SKD |
2sli ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725755761770) |
Bound ligand
|
1 |
1 |
SKD |
3sli ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725755761770) |
Bound ligand
|
1 |
1 |
SKD |
4x4a ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725755761770) |
Bound ligand
|
1 |
1 |
|