Chemical Components in the PDB

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8TY : Summary

Code

8TY

One-letter code

X

Molecule name

1-[4-(methylsulfonyl)piperazin-1-yl]ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[4-(methylsulfonyl)piperazin-1-yl]ethan-1-one
OpenEye OEToolkits 2.0.6 1-(4-methylsulfonylpiperazin-1-yl)ethanone

Formula

C7 H14 N2 O3 S

Formal charge

0

Molecular weight

206.263 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1(C(C)=O)CCN(CC1)S(C)(=O)=O
SMILES CACTVS 3.385 CC(=O)N1CCN(CC1)[S](C)(=O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(=O)N1CCN(CC1)S(=O)(=O)C
Canonical SMILES CACTVS 3.385 CC(=O)N1CCN(CC1)[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)N1CCN(CC1)S(=O)(=O)C

IUPAC InChI

InChI=1S/C7H14N2O3S/c1-7(10)8-3-5-9(6-4-8)13(2,11)12/h3-6H2,1-2H3

IUPAC InChI key

WGERBPBMMIAXAM-UHFFFAOYSA-N
8TY

wwPDB Information

Atom count

27 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-03

Last modified at

2017-03-10

Status

Released

Obsoleted

Not Assigned



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 Bound ligand 2 1