![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
U1M : Summary
Code ![](/pdbe/static/images/help.png)
|
U1M
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
1-{4-[(2,4-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C14 H20 N2 O3 S
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
296.385 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
N2(CCN(S(c1ccc(cc1C)C)(=O)=O)CC2)C(C)=O |
SMILES
|
CACTVS |
3.385 |
CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccc(C)cc2C |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
Cc1ccc(c(c1)C)S(=O)(=O)N2CCN(CC2)C(=O)C |
Canonical SMILES
|
CACTVS |
3.385 |
CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccc(C)cc2C |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
Cc1ccc(c(c1)C)S(=O)(=O)N2CCN(CC2)C(=O)C |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C14H20N2O3S/c1-11-4-5-14(12(2)10-11)20(18,19)16-8-6-15(7-9-16)13(3)17/h4-5,10H,6-9H2,1-3H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | VKTWNRQXKPNSFH-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
40 (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)
|
2020-04-08
|
Last modified at ![](/pdbe/static/images/help.png)
|
2020-04-10
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|
|
U1M : Atoms of Molecule
Total Number of Atoms: 40
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
N1 |
N |
N1 |
N |
N |
N |
0 |
-3.39 |
-0.114 |
-0.088 |
2 |
C4 |
C |
C1 |
N |
Y |
N |
0 |
2.039 |
0.418 |
0.034 |
3 |
C5 |
C |
C2 |
N |
Y |
N |
0 |
2.327 |
-0.759 |
0.699 |
4 |
C6 |
C |
C3 |
N |
N |
N |
0 |
1.415 |
-1.249 |
1.794 |
5 |
C7 |
C |
C4 |
N |
Y |
N |
0 |
3.452 |
-1.487 |
0.358 |
6 |
C8 |
C |
C5 |
N |
N |
N |
0 |
-1.283 |
-0.516 |
1.074 |
7 |
C10 |
C |
C6 |
N |
N |
N |
0 |
-2.82 |
0.81 |
-1.078 |
8 |
C13 |
C |
C7 |
N |
N |
N |
0 |
-5.078 |
-0.784 |
-1.767 |
9 |
N |
N |
N2 |
N |
N |
N |
0 |
-0.713 |
0.408 |
0.085 |
10 |
C |
C |
C8 |
N |
N |
N |
0 |
5.515 |
-1.831 |
-1.017 |
11 |
O |
O |
O1 |
N |
N |
N |
0 |
0.611 |
1.466 |
1.878 |
12 |
C1 |
C |
C9 |
N |
Y |
N |
0 |
4.288 |
-1.038 |
-0.646 |
13 |
C11 |
C |
C10 |
N |
N |
N |
0 |
-1.33 |
0.489 |
-1.247 |
14 |
C12 |
C |
C11 |
N |
N |
N |
0 |
-4.457 |
-0.878 |
-0.398 |
15 |
C2 |
C |
C12 |
N |
Y |
N |
0 |
4.0 |
0.14 |
-1.311 |
16 |
C3 |
C |
C13 |
N |
Y |
N |
0 |
2.876 |
0.868 |
-0.97 |
17 |
C9 |
C |
C14 |
N |
N |
N |
0 |
-2.773 |
-0.195 |
1.243 |
18 |
O1 |
O |
O2 |
N |
N |
N |
0 |
0.566 |
2.459 |
-0.415 |
19 |
O2 |
O |
O3 |
N |
N |
N |
0 |
-4.915 |
-1.641 |
0.426 |
20 |
S |
S |
S1 |
N |
N |
N |
0 |
0.601 |
1.342 |
0.463 |
21 |
H6 |
H |
H1 |
N |
N |
N |
0 |
0.646 |
-1.892 |
1.366 |
22 |
H5 |
H |
H2 |
N |
N |
N |
0 |
1.995 |
-1.813 |
2.524 |
23 |
H7 |
H |
H3 |
N |
N |
N |
0 |
0.945 |
-0.396 |
2.283 |
24 |
H8 |
H |
H4 |
N |
N |
N |
0 |
3.677 |
-2.407 |
0.877 |
25 |
H10 |
H |
H5 |
N |
N |
N |
0 |
-1.168 |
-1.543 |
0.726 |
26 |
H9 |
H |
H6 |
N |
N |
N |
0 |
-0.77 |
-0.394 |
2.028 |
27 |
H14 |
H |
H7 |
N |
N |
N |
0 |
-3.331 |
0.686 |
-2.033 |
28 |
H13 |
H |
H8 |
N |
N |
N |
0 |
-2.935 |
1.837 |
-0.729 |
29 |
H19 |
H |
H9 |
N |
N |
N |
0 |
-4.6 |
-1.502 |
-2.434 |
30 |
H18 |
H |
H10 |
N |
N |
N |
0 |
-6.143 |
-1.006 |
-1.699 |
31 |
H17 |
H |
H11 |
N |
N |
N |
0 |
-4.942 |
0.223 |
-2.16 |
32 |
H1 |
H |
H12 |
N |
N |
N |
0 |
5.261 |
-2.548 |
-1.798 |
33 |
H2 |
H |
H13 |
N |
N |
N |
0 |
6.289 |
-1.155 |
-1.38 |
34 |
H |
H |
H14 |
N |
N |
N |
0 |
5.881 |
-2.365 |
-0.14 |
35 |
H16 |
H |
H15 |
N |
N |
N |
0 |
-1.217 |
-0.466 |
-1.761 |
36 |
H15 |
H |
H16 |
N |
N |
N |
0 |
-0.849 |
1.278 |
-1.826 |
37 |
H3 |
H |
H17 |
N |
N |
N |
0 |
4.653 |
0.491 |
-2.096 |
38 |
H4 |
H |
H18 |
N |
N |
N |
0 |
2.65 |
1.788 |
-1.489 |
39 |
H12 |
H |
H19 |
N |
N |
N |
0 |
-2.886 |
0.76 |
1.757 |
40 |
H11 |
H |
H20 |
N |
N |
N |
0 |
-3.254 |
-0.984 |
1.822 |
U1M : Chemical Bonds
Total Number of Bonds: 41
U1M : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
U1M |
5rgp ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725333240933) |
Bound ligand
|
1 |
1 |
|