![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
8TY : Summary
Code ![](/pdbe/static/images/help.png)
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8TY
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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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1-[4-(methylsulfonyl)piperazin-1-yl]ethan-1-one
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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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C7 H14 N2 O3 S
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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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206.263 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 |
N1(C(C)=O)CCN(CC1)S(C)(=O)=O |
SMILES
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CACTVS |
3.385 |
CC(=O)N1CCN(CC1)[S](C)(=O)=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(=O)N1CCN(CC1)S(=O)(=O)C |
Canonical SMILES
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CACTVS |
3.385 |
CC(=O)N1CCN(CC1)[S](C)(=O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(=O)N1CCN(CC1)S(=O)(=O)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C7H14N2O3S/c1-7(10)8-3-5-9(6-4-8)13(2,11)12/h3-6H2,1-2H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | WGERBPBMMIAXAM-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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27 (13 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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2017-03-03
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Last modified at ![](/pdbe/static/images/help.png)
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2017-03-10
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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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8TY : Atoms of Molecule
Total Number of Atoms: 27
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 |
-1.908 |
0.046 |
-0.282 |
2 |
C4 |
C |
C1 |
N |
N |
N |
0 |
0.021 |
-1.237 |
0.484 |
3 |
C5 |
C |
C2 |
N |
N |
N |
0 |
0.063 |
1.297 |
0.428 |
4 |
C6 |
C |
C3 |
N |
N |
N |
0 |
-1.163 |
1.294 |
-0.495 |
5 |
C7 |
C |
C4 |
N |
N |
N |
0 |
3.241 |
-0.002 |
1.466 |
6 |
C1 |
C |
C5 |
N |
N |
N |
0 |
-3.997 |
-1.211 |
0.139 |
7 |
C2 |
C |
C6 |
N |
N |
N |
0 |
-3.215 |
0.074 |
0.047 |
8 |
S1 |
S |
S1 |
N |
N |
N |
0 |
2.373 |
-0.027 |
-0.127 |
9 |
C3 |
C |
C7 |
N |
N |
N |
0 |
-1.204 |
-1.235 |
-0.438 |
10 |
N2 |
N |
N2 |
N |
N |
N |
0 |
0.768 |
0.012 |
0.277 |
11 |
O1 |
O |
O1 |
N |
N |
N |
0 |
2.587 |
1.19 |
-0.83 |
12 |
O2 |
O |
O2 |
N |
N |
N |
0 |
2.544 |
-1.283 |
-0.768 |
13 |
O3 |
O |
O3 |
N |
N |
N |
0 |
-3.761 |
1.134 |
0.267 |
14 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-0.303 |
-1.301 |
1.523 |
15 |
H2 |
H |
H2 |
N |
N |
N |
0 |
0.657 |
-2.09 |
0.247 |
16 |
H3 |
H |
H3 |
N |
N |
N |
0 |
0.727 |
2.116 |
0.151 |
17 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-0.259 |
1.421 |
1.462 |
18 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-0.838 |
1.354 |
-1.533 |
19 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-1.8 |
2.146 |
-0.258 |
20 |
H7 |
H |
H7 |
N |
N |
N |
0 |
2.948 |
-0.873 |
2.053 |
21 |
H8 |
H |
H8 |
N |
N |
N |
0 |
4.317 |
-0.026 |
1.294 |
22 |
H9 |
H |
H9 |
N |
N |
N |
0 |
2.98 |
0.906 |
2.008 |
23 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-3.324 |
-2.056 |
-0.005 |
24 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-4.464 |
-1.281 |
1.121 |
25 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-4.767 |
-1.224 |
-0.632 |
26 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-1.869 |
-2.054 |
-0.165 |
27 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-0.882 |
-1.351 |
-1.474 |
8TY : 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 |
O1 |
S1 |
O |
S |
doub |
1.42 |
N |
N |
2 |
O2 |
S1 |
O |
S |
doub |
1.42 |
N |
N |
3 |
S1 |
N2 |
S |
N |
sing |
1.66 |
N |
N |
4 |
S1 |
C7 |
S |
C |
sing |
1.81 |
N |
N |
5 |
N2 |
C5 |
N |
C |
sing |
1.47 |
N |
N |
6 |
N2 |
C4 |
N |
C |
sing |
1.47 |
N |
N |
7 |
C5 |
C6 |
C |
C |
sing |
1.53 |
N |
N |
8 |
C6 |
N1 |
C |
N |
sing |
1.47 |
N |
N |
9 |
C3 |
C4 |
C |
C |
sing |
1.53 |
N |
N |
10 |
C3 |
N1 |
C |
N |
sing |
1.47 |
N |
N |
11 |
N1 |
C2 |
N |
C |
sing |
1.35 |
N |
N |
12 |
C2 |
O3 |
C |
O |
doub |
1.21 |
N |
N |
13 |
C2 |
C1 |
C |
C |
sing |
1.51 |
N |
N |
14 |
C4 |
H1 |
C |
H |
sing |
1.09 |
N |
N |
15 |
C4 |
H2 |
C |
H |
sing |
1.09 |
N |
N |
16 |
C5 |
H3 |
C |
H |
sing |
1.09 |
N |
N |
17 |
C5 |
H4 |
C |
H |
sing |
1.09 |
N |
N |
18 |
C6 |
H5 |
C |
H |
sing |
1.09 |
N |
N |
19 |
C6 |
H6 |
C |
H |
sing |
1.09 |
N |
N |
20 |
C7 |
H7 |
C |
H |
sing |
1.09 |
N |
N |
21 |
C7 |
H8 |
C |
H |
sing |
1.09 |
N |
N |
22 |
C7 |
H9 |
C |
H |
sing |
1.09 |
N |
N |
23 |
C1 |
H10 |
C |
H |
sing |
1.09 |
N |
N |
24 |
C1 |
H11 |
C |
H |
sing |
1.09 |
N |
N |
25 |
C1 |
H12 |
C |
H |
sing |
1.09 |
N |
N |
26 |
C3 |
H13 |
C |
H |
sing |
1.09 |
N |
N |
27 |
C3 |
H14 |
C |
H |
sing |
1.09 |
N |
N |
8TY : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
8TY |
5poq ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725327176509) |
Bound ligand
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2 |
1 |
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