|
1LS : Summary
Code
|
1LS
|
One-letter code
|
X
|
Molecule name
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1-[4-(piperidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)thiourea
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Systematic names
|
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Formula
|
C18 H22 N4 O2 S2
|
Formal charge
|
0
|
Molecular weight
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390.523 Da
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SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=S(=O)(c2ccc(NC(=S)NCc1cccnc1)cc2)N3CCCCC3 |
SMILES
|
CACTVS |
3.370 |
O=[S](=O)(N1CCCCC1)c2ccc(NC(=S)NCc3cccnc3)cc2 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1cc(cnc1)CNC(=S)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3 |
Canonical SMILES
|
CACTVS |
3.370 |
O=[S](=O)(N1CCCCC1)c2ccc(NC(=S)NCc3cccnc3)cc2 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1cc(cnc1)CNC(=S)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3 |
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IUPAC InChI | InChI=1S/C18H22N4O2S2/c23-26(24,22-11-2-1-3-12-22)17-8-6-16(7-9-17)21-18(25)20-14-15-5-4-10-19-13-15/h4-10,13H,1-3,11-12,14H2,(H2,20,21,25) |
IUPAC InChI key | NIADLWNDYLCGNO-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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48 (26 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2013-03-21
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Last modified at
|
2013-05-03
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Status
|
Released
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Obsoleted
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Not Assigned
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|
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1LS : Atoms of Molecule
Total Number of Atoms: 48
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
-6.619 |
-1.144 |
1.054 |
2 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
-8.7 |
-0.248 |
0.64 |
3 |
C7 |
C |
C7 |
N |
N |
N |
0 |
-4.667 |
-0.82 |
-0.487 |
4 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
0.199 |
0.913 |
-0.981 |
5 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
2.383 |
1.142 |
-0.027 |
6 |
C17 |
C |
C17 |
N |
Y |
N |
0 |
0.448 |
1.493 |
1.339 |
7 |
C22 |
C |
C22 |
N |
N |
N |
0 |
4.696 |
-1.467 |
-0.944 |
8 |
C24 |
C |
C24 |
N |
N |
N |
0 |
6.385 |
-2.642 |
0.472 |
9 |
C26 |
C |
C26 |
N |
N |
N |
0 |
4.959 |
-0.866 |
1.498 |
10 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
-8.26 |
0.33 |
-0.536 |
11 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
-6.943 |
0.147 |
-0.928 |
12 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
-6.109 |
-0.601 |
-0.11 |
13 |
N5 |
N |
N5 |
N |
Y |
N |
0 |
-7.88 |
-0.958 |
1.39 |
14 |
N8 |
N |
N8 |
N |
N |
N |
0 |
-3.846 |
0.255 |
0.079 |
15 |
C9 |
C |
C9 |
N |
N |
N |
0 |
-2.515 |
0.266 |
-0.13 |
16 |
S10 |
S |
S10 |
N |
N |
N |
0 |
-1.782 |
-0.973 |
-1.056 |
17 |
N11 |
N |
N11 |
N |
N |
N |
0 |
-1.76 |
1.255 |
0.39 |
18 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
-0.369 |
1.22 |
0.249 |
19 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
1.573 |
0.875 |
-1.115 |
20 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
1.821 |
1.448 |
1.199 |
21 |
S18 |
S |
S18 |
N |
N |
N |
0 |
4.136 |
1.086 |
-0.202 |
22 |
O19 |
O |
O19 |
N |
N |
N |
0 |
4.409 |
1.306 |
-1.579 |
23 |
O20 |
O |
O20 |
N |
N |
N |
0 |
4.668 |
1.898 |
0.835 |
24 |
N21 |
N |
N21 |
N |
N |
N |
0 |
4.612 |
-0.465 |
0.128 |
25 |
C23 |
C |
C23 |
N |
N |
N |
0 |
6.095 |
-2.092 |
-0.926 |
26 |
C25 |
C |
C25 |
N |
N |
N |
0 |
6.354 |
-1.498 |
1.489 |
27 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-5.977 |
-1.732 |
1.694 |
28 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-9.727 |
-0.117 |
0.948 |
29 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-4.33 |
-1.779 |
-0.095 |
30 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-4.57 |
-0.817 |
-1.573 |
31 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-0.434 |
0.7 |
-1.83 |
32 |
H6 |
H |
H6 |
N |
N |
N |
0 |
0.01 |
1.732 |
2.296 |
33 |
H7 |
H |
H7 |
N |
N |
N |
0 |
3.947 |
-2.241 |
-0.78 |
34 |
H8 |
H |
H8 |
N |
N |
N |
0 |
4.52 |
-0.987 |
-1.907 |
35 |
H9 |
H |
H9 |
N |
N |
N |
0 |
5.63 |
-3.382 |
0.735 |
36 |
H10 |
H |
H10 |
N |
N |
N |
0 |
7.37 |
-3.109 |
0.481 |
37 |
H11 |
H |
H11 |
N |
N |
N |
0 |
4.959 |
0.01 |
2.147 |
38 |
H12 |
H |
H12 |
N |
N |
N |
0 |
4.23 |
-1.59 |
1.862 |
39 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-8.937 |
0.91 |
-1.146 |
40 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-6.571 |
0.587 |
-1.841 |
41 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-4.261 |
0.957 |
0.603 |
42 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-2.181 |
1.989 |
0.863 |
43 |
H17 |
H |
H17 |
N |
N |
N |
0 |
2.015 |
0.637 |
-2.072 |
44 |
H18 |
H |
H18 |
N |
N |
N |
0 |
2.457 |
1.656 |
2.046 |
45 |
H19 |
H |
H19 |
N |
N |
N |
0 |
6.14 |
-2.903 |
-1.653 |
46 |
H20 |
H |
H20 |
N |
N |
N |
0 |
6.835 |
-1.333 |
-1.18 |
47 |
H21 |
H |
H21 |
N |
N |
N |
0 |
6.585 |
-1.887 |
2.48 |
48 |
H22 |
H |
H22 |
N |
N |
N |
0 |
7.093 |
-0.746 |
1.212 |
1LS : Chemical Bonds
Total Number of Bonds: 50
1LS : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
1LS |
4jr5 |
Bound ligand
|
2 |
1 |
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