![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
J8T : Summary
Code ![](/pdbe/static/images/help.png)
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J8T
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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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[(3~{R})-4-azanyl-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate
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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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C6 H14 N O6 P
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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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227.152 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 |
CC(C)(CO[P](O)(O)=O)[CH](O)C(N)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)(COP(=O)(O)O)C(C(=O)N)O |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)(CO[P](O)(O)=O)[C@@H](O)C(N)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)(COP(=O)(O)O)[C@H](C(=O)N)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C6H14NO6P/c1-6(2,4(8)5(7)9)3-13-14(10,11)12/h4,8H,3H2,1-2H3,(H2,7,9)(H2,10,11,12)/t4-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | UUMQHJQLVJSTLV-BYPYZUCNSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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28 (14 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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2019-02-11
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Last modified at ![](/pdbe/static/images/help.png)
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2020-03-13
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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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J8T : Atoms of Molecule
Total Number of Atoms: 28
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C4 |
C |
C1 |
N |
N |
N |
0 |
-0.095 |
-0.1 |
0.232 |
2 |
C5 |
C |
C2 |
N |
N |
N |
0 |
-1.202 |
-0.966 |
-0.373 |
3 |
C6 |
C |
C3 |
N |
N |
N |
0 |
-1.221 |
-0.782 |
-1.892 |
4 |
C7 |
C |
C4 |
N |
N |
N |
0 |
-0.939 |
-2.436 |
-0.04 |
5 |
O3 |
O |
O1 |
N |
N |
N |
0 |
2.548 |
1.743 |
-0.381 |
6 |
O4 |
O |
O2 |
N |
N |
N |
0 |
2.717 |
0.155 |
1.573 |
7 |
O5 |
O |
O3 |
N |
N |
N |
0 |
1.167 |
-0.493 |
-0.311 |
8 |
P1 |
P |
P1 |
N |
N |
N |
0 |
2.556 |
0.208 |
0.103 |
9 |
O6 |
O |
O4 |
N |
N |
N |
0 |
-2.581 |
-0.835 |
1.607 |
10 |
O7 |
O |
O5 |
N |
N |
N |
0 |
-2.733 |
1.69 |
0.945 |
11 |
C8 |
C |
C5 |
R |
N |
N |
0 |
-2.553 |
-0.545 |
0.208 |
12 |
C9 |
C |
C6 |
N |
N |
N |
0 |
-2.752 |
0.934 |
-0.003 |
13 |
N2 |
N |
N1 |
N |
N |
N |
0 |
-2.952 |
1.416 |
-1.245 |
14 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-0.282 |
0.947 |
-0.005 |
15 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-0.081 |
-0.231 |
1.314 |
16 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-0.305 |
-1.191 |
-2.318 |
17 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-2.081 |
-1.305 |
-2.31 |
18 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-1.29 |
0.279 |
-2.129 |
19 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-1.005 |
-2.582 |
1.038 |
20 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-1.681 |
-3.06 |
-0.538 |
21 |
H8 |
H |
H8 |
N |
N |
N |
0 |
0.058 |
-2.713 |
-0.383 |
22 |
H9 |
H |
H9 |
N |
N |
N |
0 |
2.446 |
1.854 |
-1.336 |
23 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-1.897 |
-0.379 |
2.117 |
24 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-3.351 |
-1.094 |
-0.292 |
25 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-3.009 |
2.374 |
-1.39 |
26 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-3.04 |
0.806 |
-1.994 |
27 |
O1 |
O |
O6 |
N |
N |
Y |
0 |
3.78 |
-0.569 |
-0.599 |
28 |
H10 |
H |
H10 |
N |
N |
N |
0 |
4.649 |
-0.201 |
-0.393 |
J8T : Chemical Bonds
Total Number of Bonds: 27
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
O3 |
P1 |
O |
P |
sing |
1.61 |
N |
N |
2 |
P1 |
O4 |
P |
O |
doub |
1.48 |
N |
N |
3 |
P1 |
O5 |
P |
O |
sing |
1.61 |
N |
N |
4 |
O5 |
C4 |
O |
C |
sing |
1.43 |
N |
N |
5 |
C4 |
C5 |
C |
C |
sing |
1.53 |
N |
N |
6 |
C7 |
C5 |
C |
C |
sing |
1.53 |
N |
N |
7 |
C5 |
C8 |
C |
C |
sing |
1.53 |
N |
N |
8 |
C5 |
C6 |
C |
C |
sing |
1.53 |
N |
N |
9 |
C8 |
O6 |
C |
O |
sing |
1.43 |
N |
N |
10 |
C8 |
C9 |
C |
C |
sing |
1.51 |
N |
N |
11 |
O7 |
C9 |
O |
C |
doub |
1.21 |
N |
N |
12 |
C9 |
N2 |
C |
N |
sing |
1.35 |
N |
N |
13 |
C4 |
H1 |
C |
H |
sing |
1.09 |
N |
N |
14 |
C4 |
H2 |
C |
H |
sing |
1.09 |
N |
N |
15 |
C6 |
H3 |
C |
H |
sing |
1.09 |
N |
N |
16 |
C6 |
H4 |
C |
H |
sing |
1.09 |
N |
N |
17 |
C6 |
H5 |
C |
H |
sing |
1.09 |
N |
N |
18 |
C7 |
H6 |
C |
H |
sing |
1.09 |
N |
N |
19 |
C7 |
H7 |
C |
H |
sing |
1.09 |
N |
N |
20 |
C7 |
H8 |
C |
H |
sing |
1.09 |
N |
N |
21 |
O3 |
H9 |
O |
H |
sing |
0.97 |
N |
N |
22 |
O6 |
H11 |
O |
H |
sing |
0.97 |
N |
N |
23 |
C8 |
H12 |
C |
H |
sing |
1.09 |
N |
N |
24 |
N2 |
H13 |
N |
H |
sing |
0.97 |
N |
N |
25 |
N2 |
H14 |
N |
H |
sing |
0.97 |
N |
N |
26 |
P1 |
O1 |
P |
O |
sing |
1.61 |
N |
N |
27 |
O1 |
H10 |
O |
H |
sing |
0.97 |
N |
N |
J8T : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
J8T |
6ql6 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724243732946) |
Bound ligand
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6 |
1 |
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