Chemical Components in the PDB

pdbe.org/chem
spacer

1LS : Summary

Code

1LS

One-letter code

X

Molecule name

1-[4-(piperidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)thiourea

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[4-(piperidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)thiourea
OpenEye OEToolkits 1.7.6 1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-3-ylmethyl)thiourea

Formula

C18 H22 N4 O2 S2

Formal charge

0

Molecular weight

390.523 Da

SMILES

TypeProgramVersionDescriptor
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

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
1LS

wwPDB Information

Atom count

48 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-21

Last modified at

2013-05-03

Status

Released

Obsoleted

Not Assigned



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 C1 C C1 N Y N 0 -8.26 0.33 -0.536
2 C12 C C12 N Y N 0 -0.369 1.22 0.249
3 C13 C C13 N Y N 0 0.199 0.913 -0.981
4 C14 C C14 N Y N 0 1.573 0.875 -1.115
5 C15 C C15 N Y N 0 2.383 1.142 -0.027
6 C16 C C16 N Y N 0 1.821 1.448 1.199
7 C17 C C17 N Y N 0 0.448 1.493 1.339
8 C2 C C2 N Y N 0 -6.943 0.147 -0.928
9 C22 C C22 N N N 0 4.696 -1.467 -0.944
10 C23 C C23 N N N 0 6.095 -2.092 -0.926
11 C24 C C24 N N N 0 6.385 -2.642 0.472
12 C25 C C25 N N N 0 6.354 -1.498 1.489
13 C26 C C26 N N N 0 4.959 -0.866 1.498
14 C3 C C3 N Y N 0 -6.109 -0.601 -0.11
15 C4 C C4 N Y N 0 -6.619 -1.144 1.054
16 C6 C C6 N Y N 0 -8.7 -0.248 0.64
17 C7 C C7 N N N 0 -4.667 -0.82 -0.487
18 C9 C C9 N N N 0 -2.515 0.266 -0.13
19 H1 H H1 N N N 0 -5.977 -1.732 1.694
20 H10 H H10 N N N 0 7.37 -3.109 0.481
21 H11 H H11 N N N 0 4.959 0.01 2.147
22 H12 H H12 N N N 0 4.23 -1.59 1.862
23 H13 H H13 N N N 0 -8.937 0.91 -1.146
24 H14 H H14 N N N 0 -6.571 0.587 -1.841
25 H15 H H15 N N N 0 -4.261 0.957 0.603
26 H16 H H16 N N N 0 -2.181 1.989 0.863
27 H17 H H17 N N N 0 2.015 0.637 -2.072
28 H18 H H18 N N N 0 2.457 1.656 2.046
29 H19 H H19 N N N 0 6.14 -2.903 -1.653
30 H2 H H2 N N N 0 -9.727 -0.117 0.948
31 H20 H H20 N N N 0 6.835 -1.333 -1.18
32 H21 H H21 N N N 0 6.585 -1.887 2.48
33 H22 H H22 N N N 0 7.093 -0.746 1.212
34 H3 H H3 N N N 0 -4.33 -1.779 -0.095
35 H4 H H4 N N N 0 -4.57 -0.817 -1.573
36 H5 H H5 N N N 0 -0.434 0.7 -1.83
37 H6 H H6 N N N 0 0.01 1.732 2.296
38 H7 H H7 N N N 0 3.947 -2.241 -0.78
39 H8 H H8 N N N 0 4.52 -0.987 -1.907
40 H9 H H9 N N N 0 5.63 -3.382 0.735
41 N11 N N11 N N N 0 -1.76 1.255 0.39
42 N21 N N21 N N N 0 4.612 -0.465 0.128
43 N5 N N5 N Y N 0 -7.88 -0.958 1.39
44 N8 N N8 N N N 0 -3.846 0.255 0.079
45 O19 O O19 N N N 0 4.409 1.306 -1.579
46 O20 O O20 N N N 0 4.668 1.898 0.835
47 S10 S S10 N N N 0 -1.782 -0.973 -1.056
48 S18 S S18 N N N 0 4.136 1.086 -0.202



1LS : Chemical Bonds

Total Number of Bonds: 50
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C23 C24 C C sing 1.53 N N
2 C23 C22 C C sing 1.53 N N
3 C24 C25 C C sing 1.53 N N
4 C22 N21 C N sing 1.47 N N
5 C25 C26 C C sing 1.53 N N
6 N21 C26 N C sing 1.47 N N
7 N21 S18 N S sing 1.66 N N
8 O20 S18 O S doub 1.42 N N
9 S18 O19 S O doub 1.42 N N
10 S18 C15 S C sing 1.76 N N
11 C14 C15 C C doub 1.38 N Y
12 C14 C13 C C sing 1.38 N Y
13 C15 C16 C C sing 1.38 N Y
14 C13 C12 C C doub 1.39 N Y
15 C16 C17 C C doub 1.38 N Y
16 C12 C17 C C sing 1.39 N Y
17 C12 N11 C N sing 1.4 N N
18 N11 C9 N C sing 1.35 N N
19 S10 C9 S C doub 1.71 N N
20 C9 N8 C N sing 1.35 N N
21 N8 C7 N C sing 1.47 N N
22 C7 C3 C C sing 1.51 N N
23 C3 C2 C C doub 1.39 N Y
24 C3 C4 C C sing 1.38 N Y
25 C2 C1 C C sing 1.39 N Y
26 C4 N5 C N doub 1.32 N Y
27 C1 C6 C C doub 1.38 N Y
28 N5 C6 N C sing 1.32 N Y
29 C4 H1 C H sing 1.08 N N
30 C6 H2 C H sing 1.08 N N
31 C7 H3 C H sing 1.09 N N
32 C7 H4 C H sing 1.09 N N
33 C13 H5 C H sing 1.08 N N
34 C17 H6 C H sing 1.08 N N
35 C22 H7 C H sing 1.09 N N
36 C22 H8 C H sing 1.09 N N
37 C24 H9 C H sing 1.09 N N
38 C24 H10 C H sing 1.09 N N
39 C26 H11 C H sing 1.09 N N
40 C26 H12 C H sing 1.09 N N
41 C1 H13 C H sing 1.08 N N
42 C2 H14 C H sing 1.08 N N
43 N8 H15 N H sing 0.97 N N
44 N11 H16 N H sing 0.97 N N
45 C14 H17 C H sing 1.08 N N
46 C16 H18 C H sing 1.08 N N
47 C23 H19 C H sing 1.09 N N
48 C23 H20 C H sing 1.09 N N
49 C25 H21 C H sing 1.09 N N
50 C25 H22 C H sing 1.09 N N



1LS : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1LS 4jr5 Open in New Window Bound ligand 2 1