Chemical Components in the PDB

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1FY : Summary

Code

1FY

One-letter code

X

Molecule name

(2S)-3-cyclohexyl-2-[4-(methylsulfonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-3-cyclohexyl-2-[4-(methylsulfonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
OpenEye OEToolkits 1.7.6 (2S)-3-cyclohexyl-2-(4-methylsulfonyl-2-oxidanylidene-piperazin-1-yl)-N-(1,3-thiazol-2-yl)propanamide

Formula

C17 H26 N4 O4 S2

Formal charge

0

Molecular weight

414.543 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1nccs1)C(N2C(=O)CN(S(=O)(=O)C)CC2)CC3CCCCC3
SMILES CACTVS 3.370 C[S](=O)(=O)N1CCN([CH](CC2CCCCC2)C(=O)Nc3sccn3)C(=O)C1
SMILES OpenEye OEToolkits 1.7.6 CS(=O)(=O)N1CCN(C(=O)C1)C(CC2CCCCC2)C(=O)Nc3nccs3
Canonical SMILES CACTVS 3.370 C[S](=O)(=O)N1CCN([C@@H](CC2CCCCC2)C(=O)Nc3sccn3)C(=O)C1
Canonical SMILES OpenEye OEToolkits 1.7.6 CS(=O)(=O)N1CCN(C(=O)C1)[C@@H](CC2CCCCC2)C(=O)Nc3nccs3

IUPAC InChI

InChI=1S/C17H26N4O4S2/c1-27(24,25)20-8-9-21(15(22)12-20)14(11-13-5-3-2-4-6-13)16(23)19-17-18-7-10-26-17/h7,10,13-14H,2-6,8-9,11-12H2,1H3,(H,18,19,23)/t14-/m0/s1

IUPAC InChI key

MCVZXAIMSDHSPP-AWEZNQCLSA-N
1FY

wwPDB Information

Atom count

53 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-18

Last modified at

2013-03-15

Status

Released

Obsoleted

Not Assigned



1FY : Atoms of Molecule

Total Number of Atoms: 53
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O18 O O18 N N N 0 2.0 -1.353 0.03
2 C17 C C17 N N N 0 2.097 -0.203 -0.343
3 N19 N N19 N N N 0 3.312 0.369 -0.456
4 C20 C C20 N Y N 0 4.455 -0.359 -0.145
5 N21 N N21 N Y N 0 4.463 -1.592 0.256
6 C22 C C22 N Y N 0 5.642 -2.13 0.506
7 C23 C C23 N Y N 0 6.678 -1.314 0.308
8 S24 S S24 N Y N 0 6.053 0.238 -0.243
9 C9 C C9 S N N 0 0.859 0.585 -0.686
10 N8 N N8 N N N 0 -0.325 -0.256 -0.488
11 C7 C C7 N N N 0 -1.128 -0.582 -1.658
12 C6 C C6 N N N 0 -1.952 -1.847 -1.415
13 N5 N N5 N N N 0 -2.594 -1.731 -0.095
14 S2 S S2 N N N 0 -4.242 -1.727 0.064
15 O4 O O4 N N N 0 -4.714 -1.236 -1.183
16 C1 C C1 N N N 0 -4.682 -3.476 0.267
17 O3 O O3 N N N 0 -4.476 -1.012 1.27
18 C27 C C27 N N N 0 -1.712 -1.62 1.076
19 C25 C C25 N N N 0 -0.589 -0.673 0.752
20 O26 O O26 N N N 0 0.112 -0.274 1.658
21 C10 C C10 N N N 0 0.769 1.814 0.221
22 C11 C C11 N N N 0 -0.391 2.701 -0.236
23 C12 C C12 N N N 0 -1.719 2.033 0.129
24 C13 C C13 N N N 0 -2.878 2.92 -0.328
25 C14 C C14 N N N 0 -2.784 4.28 0.366
26 C15 C C15 N N N 0 -1.457 4.948 0.0
27 C16 C C16 N N N 0 -0.297 4.062 0.457
28 H1 H H1 N N N 0 3.389 1.289 -0.754
29 H2 H H2 N N N 0 5.758 -3.149 0.845
30 H3 H H3 N N N 0 7.719 -1.562 0.456
31 H4 H H4 N N N 0 0.908 0.904 -1.727
32 H5 H H5 N N N 0 -1.8 0.249 -1.875
33 H6 H H6 N N N 0 -0.469 -0.742 -2.512
34 H7 H H7 N N N 0 -2.715 -1.943 -2.188
35 H8 H H8 N N N 0 -1.3 -2.72 -1.432
36 H9 H H9 N N N 0 -4.188 -3.874 1.153
37 H10 H H10 N N N 0 -5.762 -3.568 0.38
38 H11 H H11 N N N 0 -4.359 -4.035 -0.611
39 H12 H H12 N N N 0 -2.278 -1.237 1.925
40 H13 H H13 N N N 0 -1.303 -2.601 1.32
41 H14 H H14 N N N 0 0.599 1.496 1.249
42 H15 H H15 N N N 0 1.701 2.377 0.163
43 H16 H H16 N N N 0 -0.339 2.839 -1.316
44 H17 H H17 N N N 0 -1.786 1.064 -0.365
45 H18 H H18 N N N 0 -1.77 1.895 1.209
46 H19 H H19 N N N 0 -2.826 3.059 -1.408
47 H20 H H20 N N N 0 -3.824 2.444 -0.068
48 H21 H H21 N N N 0 -3.611 4.912 0.04
49 H22 H H22 N N N 0 -2.836 4.142 1.446
50 H23 H H23 N N N 0 -1.405 5.087 -1.079
51 H24 H H24 N N N 0 -1.39 5.918 0.495
52 H25 H H25 N N N 0 -0.349 3.923 1.537
53 H26 H H26 N N N 0 0.649 4.537 0.197



1FY : Chemical Bonds

Total Number of Bonds: 55
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C13 C14 C C sing 1.53 N N
2 C13 C12 C C sing 1.53 N N
3 C14 C15 C C sing 1.53 N N
4 C12 C11 C C sing 1.53 N N
5 C15 C16 C C sing 1.53 N N
6 O3 S2 O S doub 1.42 N N
7 C11 C16 C C sing 1.53 N N
8 C11 C10 C C sing 1.53 N N
9 O4 S2 O S doub 1.42 N N
10 C6 N5 C N sing 1.47 N N
11 C6 C7 C C sing 1.53 N N
12 S2 N5 S N sing 1.66 N N
13 S2 C1 S C sing 1.81 N N
14 N5 C27 N C sing 1.47 N N
15 C10 C9 C C sing 1.53 N N
16 C27 C25 C C sing 1.5 N N
17 C7 N8 C N sing 1.46 N N
18 N8 C25 N C sing 1.33 N N
19 N8 C9 N C sing 1.47 N N
20 C25 O26 C O doub 1.21 N N
21 C9 C17 C C sing 1.51 N N
22 C17 O18 C O doub 1.21 N N
23 C17 N19 C N sing 1.35 N N
24 N19 C20 N C sing 1.39 N N
25 C20 S24 C S sing 1.71 N Y
26 C20 N21 C N doub 1.3 N Y
27 S24 C23 S C sing 1.76 N Y
28 N21 C22 N C sing 1.32 N Y
29 C22 C23 C C doub 1.33 N Y
30 N19 H1 N H sing 0.97 N N
31 C22 H2 C H sing 1.08 N N
32 C23 H3 C H sing 1.08 N N
33 C9 H4 C H sing 1.09 N N
34 C7 H5 C H sing 1.09 N N
35 C7 H6 C H sing 1.09 N N
36 C6 H7 C H sing 1.09 N N
37 C6 H8 C H sing 1.09 N N
38 C1 H9 C H sing 1.09 N N
39 C1 H10 C H sing 1.09 N N
40 C1 H11 C H sing 1.09 N N
41 C27 H12 C H sing 1.09 N N
42 C27 H13 C H sing 1.09 N N
43 C10 H14 C H sing 1.09 N N
44 C10 H15 C H sing 1.09 N N
45 C11 H16 C H sing 1.09 N N
46 C12 H17 C H sing 1.09 N N
47 C12 H18 C H sing 1.09 N N
48 C13 H19 C H sing 1.09 N N
49 C13 H20 C H sing 1.09 N N
50 C14 H21 C H sing 1.09 N N
51 C14 H22 C H sing 1.09 N N
52 C15 H23 C H sing 1.09 N N
53 C15 H24 C H sing 1.09 N N
54 C16 H25 C H sing 1.09 N N
55 C16 H26 C H sing 1.09 N N



1FY : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1FY 4isg Open in New Window Bound ligand 1 1