![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
OOW : Summary
Code ![](/pdbe/static/images/help.png)
|
OOW
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
{[(2R,3S,4R,5S,6R)-5-acetamido-3-hydroxy-4-(2-oxopropyl)-6-(phosphonooxy)oxan-2-yl]methoxy}phosphonic acid
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C10 H19 N O13 P2
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
423.204 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
CC(=O)N[CH]1[CH](O[CH](CO[P](O)(O)=O)[CH](O)[CH]1OC(C)=O)O[P](O)(O)=O |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC(=O)NC1C(C(C(OC1OP(=O)(O)O)COP(=O)(O)O)O)OC(=O)C |
Canonical SMILES
|
CACTVS |
3.385 |
CC(=O)N[C@@H]1[C@H](O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1OC(C)=O)O[P](O)(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)COP(=O)(O)O)O)OC(=O)C |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C10H19NO13P2/c1-4(12)11-7-9(22-5(2)13)8(14)6(3-21-25(15,16)17)23-10(7)24-26(18,19)20/h6-10,14H,3H2,1-2H3,(H,11,12)(H2,15,16,17)(H2,18,19,20)/t6-,7+,8-,9-,10-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | WZRFFNAOXAJBLK-JDDHQFAOSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
45 (26 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)
|
2020-03-25
|
Last modified at ![](/pdbe/static/images/help.png)
|
2020-10-02
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|
|
OOW : Atoms of Molecule
Total Number of Atoms: 45
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
O10 |
O |
O1 |
N |
N |
N |
0 |
-4.501 |
1.549 |
-1.76 |
2 |
C26 |
C |
C1 |
N |
N |
N |
0 |
-1.813 |
1.424 |
-0.17 |
3 |
C28 |
C |
C2 |
S |
N |
N |
0 |
0.643 |
1.671 |
0.224 |
4 |
C27 |
C |
C3 |
R |
N |
N |
0 |
-0.527 |
0.684 |
0.205 |
5 |
C29 |
C |
C4 |
R |
N |
N |
0 |
1.935 |
0.912 |
0.54 |
6 |
C31 |
C |
C5 |
S |
N |
N |
0 |
2.129 |
-0.199 |
-0.496 |
7 |
C32 |
C |
C6 |
R |
N |
N |
0 |
0.901 |
-1.114 |
-0.487 |
8 |
C37 |
C |
C7 |
N |
N |
N |
0 |
2.945 |
-0.281 |
-2.79 |
9 |
C39 |
C |
C8 |
N |
N |
N |
0 |
3.109 |
0.329 |
-4.158 |
10 |
C40 |
C |
C9 |
N |
N |
N |
0 |
3.39 |
2.453 |
1.63 |
11 |
C42 |
C |
C10 |
N |
N |
N |
0 |
4.547 |
3.418 |
1.654 |
12 |
N34 |
N |
N1 |
N |
N |
N |
0 |
2.288 |
0.394 |
-1.826 |
13 |
O19 |
O |
O2 |
N |
N |
N |
0 |
-5.401 |
-0.315 |
-0.316 |
14 |
O20 |
O |
O3 |
N |
N |
N |
0 |
-2.923 |
0.529 |
-0.075 |
15 |
O21 |
O |
O4 |
N |
N |
N |
0 |
-4.915 |
2.072 |
0.674 |
16 |
O30 |
O |
O5 |
N |
N |
N |
0 |
-0.269 |
-0.341 |
-0.758 |
17 |
O35 |
O |
O6 |
N |
N |
N |
0 |
0.414 |
2.663 |
1.226 |
18 |
O36 |
O |
O7 |
N |
N |
N |
0 |
3.061 |
1.828 |
0.489 |
19 |
O38 |
O |
O8 |
N |
N |
N |
0 |
3.405 |
-1.379 |
-2.557 |
20 |
O41 |
O |
O9 |
N |
N |
N |
0 |
2.758 |
2.242 |
2.639 |
21 |
P11 |
P |
P1 |
N |
N |
N |
0 |
-4.437 |
0.971 |
-0.399 |
22 |
P |
P |
P2 |
N |
N |
N |
0 |
0.125 |
-3.19 |
1.006 |
23 |
O1 |
O |
O10 |
N |
N |
N |
0 |
-1.232 |
-3.213 |
0.415 |
24 |
O2 |
O |
O11 |
N |
N |
N |
0 |
1.043 |
-4.299 |
0.285 |
25 |
O3 |
O |
O12 |
N |
N |
N |
0 |
0.777 |
-1.733 |
0.795 |
26 |
O4 |
O |
O13 |
N |
N |
N |
0 |
0.03 |
-3.513 |
2.58 |
27 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-1.962 |
2.261 |
0.511 |
28 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-1.733 |
1.796 |
-1.192 |
29 |
H3 |
H |
H3 |
N |
N |
N |
0 |
0.731 |
2.15 |
-0.751 |
30 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-0.641 |
0.235 |
1.191 |
31 |
H5 |
H |
H5 |
N |
N |
N |
0 |
1.866 |
0.474 |
1.536 |
32 |
H6 |
H |
H6 |
N |
N |
N |
0 |
3.017 |
-0.78 |
-0.246 |
33 |
H7 |
H |
H7 |
N |
N |
N |
0 |
1.015 |
-1.882 |
-1.252 |
34 |
H8 |
H |
H8 |
N |
N |
N |
0 |
2.635 |
1.31 |
-4.178 |
35 |
H9 |
H |
H9 |
N |
N |
N |
0 |
4.17 |
0.434 |
-4.385 |
36 |
H10 |
H |
H10 |
N |
N |
N |
0 |
2.641 |
-0.316 |
-4.902 |
37 |
H11 |
H |
H11 |
N |
N |
N |
0 |
4.357 |
4.231 |
0.954 |
38 |
H12 |
H |
H12 |
N |
N |
N |
0 |
4.661 |
3.824 |
2.659 |
39 |
H13 |
H |
H13 |
N |
N |
N |
0 |
5.46 |
2.897 |
1.367 |
40 |
H14 |
H |
H14 |
N |
N |
N |
0 |
1.921 |
1.272 |
-2.013 |
41 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-6.331 |
-0.122 |
-0.5 |
42 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-4.899 |
1.762 |
1.589 |
43 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-0.392 |
3.18 |
1.091 |
44 |
H18 |
H |
H18 |
N |
N |
N |
0 |
1.948 |
-4.34 |
0.623 |
45 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-0.355 |
-4.377 |
2.782 |
OOW : Chemical Bonds
Total Number of Bonds: 45
OOW : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
OOW |
6y54 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723908385912) |
Bound ligand
|
3 |
1 |
|