Chemical Components in the PDB

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U1M : Summary

Code

U1M

One-letter code

X

Molecule name

1-{4-[(2,4-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{4-[(2,4-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one
OpenEye OEToolkits 2.0.7 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone

Formula

C14 H20 N2 O3 S

Formal charge

0

Molecular weight

296.385 Da

SMILES

TypeProgramVersionDescriptor
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

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

VKTWNRQXKPNSFH-UHFFFAOYSA-N
U1M

wwPDB Information

Atom count

40 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-08

Last modified at

2020-04-10

Status

Released

Obsoleted

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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C C C sing 1.51 N N
2 C2 C1 C C sing 1.38 N Y
3 C3 C2 C C doub 1.38 N Y
4 C4 C3 C C sing 1.38 N Y
5 C4 C5 C C doub 1.38 N Y
6 C5 C6 C C sing 1.51 N N
7 C5 C7 C C sing 1.38 N Y
8 C7 C1 C C doub 1.38 N Y
9 S C4 S C sing 1.76 N N
10 S O S O doub 1.42 N N
11 S O1 S O doub 1.42 N N
12 N S N S sing 1.66 N N
13 C8 N C N sing 1.47 N N
14 C9 C8 C C sing 1.53 N N
15 N1 C9 N C sing 1.47 N N
16 N1 C10 N C sing 1.47 N N
17 C10 C11 C C sing 1.53 N N
18 C11 N C N sing 1.47 N N
19 C12 N1 C N sing 1.35 N N
20 C12 O2 C O doub 1.21 N N
21 C13 C12 C C sing 1.51 N N
22 C6 H6 C H sing 1.09 N N
23 C6 H5 C H sing 1.09 N N
24 C6 H7 C H sing 1.09 N N
25 C7 H8 C H sing 1.08 N N
26 C8 H10 C H sing 1.09 N N
27 C8 H9 C H sing 1.09 N N
28 C10 H14 C H sing 1.09 N N
29 C10 H13 C H sing 1.09 N N
30 C13 H19 C H sing 1.09 N N
31 C13 H18 C H sing 1.09 N N
32 C13 H17 C H sing 1.09 N N
33 C H1 C H sing 1.09 N N
34 C H2 C H sing 1.09 N N
35 C H C H sing 1.09 N N
36 C11 H16 C H sing 1.09 N N
37 C11 H15 C H sing 1.09 N N
38 C2 H3 C H sing 1.08 N N
39 C3 H4 C H sing 1.08 N N
40 C9 H12 C H sing 1.09 N N
41 C9 H11 C H sing 1.09 N N



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 Bound ligand 1 1