Chemical Components in the PDB

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20H : Summary

Code

20H

One-letter code

X

Molecule name

1-[(2,4-dichlorophenoxy)acetyl]-N-(2-sulfanylethyl)piperidine-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[(2,4-dichlorophenoxy)acetyl]-N-(2-sulfanylethyl)piperidine-4-carboxamide
OpenEye OEToolkits 1.7.6 1-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]-N-(2-sulfanylethyl)piperidine-4-carboxamide

Formula

C16 H20 Cl2 N2 O3 S

Formal charge

0

Molecular weight

391.313 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCC(C(=O)NCCS)CC1)COc2ccc(Cl)cc2Cl
SMILES CACTVS 3.385 SCCNC(=O)C1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1Cl)Cl)OCC(=O)N2CCC(CC2)C(=O)NCCS
Canonical SMILES CACTVS 3.385 SCCNC(=O)C1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1Cl)Cl)OCC(=O)N2CCC(CC2)C(=O)NCCS

IUPAC InChI

InChI=1S/C16H20Cl2N2O3S/c17-12-1-2-14(13(18)9-12)23-10-15(21)20-6-3-11(4-7-20)16(22)19-5-8-24/h1-2,9,11,24H,3-8,10H2,(H,19,22)

IUPAC InChI key

GMAWQTHVIIUMFA-UHFFFAOYSA-N
20H

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-12

Last modified at

2013-11-22

Status

Released

Obsoleted

Not Assigned



20H : Atoms of Molecule

Total Number of Atoms: 44
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CL1 CL CL1 N N N 0 -7.642 -2.261 -0.316
2 CL2 CL CL2 N N N 0 -5.07 2.443 -0.977
3 C02 C C02 N Y N 0 -6.194 -1.311 -0.197
4 C03 C C03 N Y N 0 -5.03 -1.882 0.284
5 C04 C C04 N Y N 0 -3.877 -1.127 0.38
6 C05 C C05 N Y N 0 -3.886 0.204 -0.0070
7 O06 O O06 N N N 0 -2.752 0.948 0.086
8 C07 C C07 N N N 0 -1.587 0.294 0.592
9 C08 C C08 N N N 0 -0.437 1.268 0.622
10 N09 N N09 N N N 0 0.772 0.87 1.066
11 C10 C C10 N N N 0 0.986 -0.512 1.517
12 C11 C C11 N N N 0 2.178 -1.101 0.755
13 C12 C C12 N N N 0 3.392 -0.186 0.931
14 C13 C C13 N N N 0 4.576 -0.78 0.211
15 N14 N N14 N N N 0 5.764 -0.143 0.228
16 C15 C C15 N N N 0 6.914 -0.72 -0.472
17 C16 C C16 N N N 0 8.128 0.194 -0.296
18 S17 S S17 N N N 0 9.553 -0.52 -1.163
19 O18 O O18 N N N 0 4.459 -1.83 -0.385
20 C19 C C19 N N N 0 3.082 1.195 0.35
21 C20 C C20 N N N 0 1.902 1.808 1.102
22 O21 O O21 N N N 0 -0.6 2.41 0.248
23 C22 C C22 N Y N 0 -5.055 0.776 -0.491
24 C24 C C24 N Y N 0 -6.205 0.016 -0.59
25 H10 H H10 N N N 0 1.194 -0.519 2.587
26 H20 H H20 N N N 0 1.614 2.745 0.626
27 H10A H H10A N N N 0 0.094 -1.105 1.315
28 H20A H H20A N N N 0 2.189 1.994 2.137
29 H11 H H11 N N N 0 2.407 -2.091 1.148
30 H11A H H11A N N N 0 1.93 -1.177 -0.304
31 H12 H H12 N N N 0 3.624 -0.091 1.992
32 H03 H H03 N N N 0 -5.023 -2.919 0.586
33 H04 H H04 N N N 0 -2.968 -1.574 0.757
34 HN14 H HN14 N N N 0 5.857 0.697 0.705
35 H24 H H24 N N N 0 -7.114 0.459 -0.97
36 H15 H H15 N N N 0 7.136 -1.703 -0.058
37 H15A H H15A N N N 0 6.682 -0.816 -1.533
38 H16 H H16 N N N 0 7.906 1.177 -0.711
39 H16A H H16A N N N 0 8.36 0.29 0.765
40 H07 H H07 N N N 0 -1.783 -0.069 1.601
41 H07A H H07A N N N 0 -1.333 -0.547 -0.054
42 H19 H H19 N N N 0 3.955 1.838 0.455
43 H19A H H19A N N N 0 2.827 1.097 -0.705
44 HS17 H HS17 N N Y 0 10.53 0.373 -0.927



20H : Chemical Bonds

Total Number of Bonds: 45
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CL1 C02 CL C sing 1.74 N N
2 C22 CL2 C CL sing 1.74 N N
3 C03 C02 C C doub 1.38 N Y
4 C02 C24 C C sing 1.38 N Y
5 H03 C03 H C sing 1.08 N N
6 C03 C04 C C sing 1.38 N Y
7 H04 C04 H C sing 1.08 N N
8 C04 C05 C C doub 1.39 N Y
9 C05 O06 C O sing 1.36 N N
10 C05 C22 C C sing 1.39 N Y
11 C07 O06 C O sing 1.43 N N
12 H07 C07 H C sing 1.09 N N
13 C07 H07A C H sing 1.09 N N
14 C07 C08 C C sing 1.51 N N
15 N09 C08 N C sing 1.35 N N
16 C08 O21 C O doub 1.21 N N
17 C10 N09 C N sing 1.47 N N
18 N09 C20 N C sing 1.47 N N
19 C11 C10 C C sing 1.53 N N
20 H10 C10 H C sing 1.09 N N
21 C10 H10A C H sing 1.09 N N
22 H11A C11 H C sing 1.09 N N
23 H11 C11 H C sing 1.09 N N
24 C11 C12 C C sing 1.53 N N
25 C13 C12 C C sing 1.51 N N
26 C12 H12 C H sing 1.09 N N
27 C12 C19 C C sing 1.53 N N
28 O18 C13 O C doub 1.21 N N
29 N14 C13 N C sing 1.35 N N
30 C15 N14 C N sing 1.46 N N
31 N14 HN14 N H sing 0.97 N N
32 C16 C15 C C sing 1.53 N N
33 H15 C15 H C sing 1.09 N N
34 C15 H15A C H sing 1.09 N N
35 S17 C16 S C sing 1.81 N N
36 H16A C16 H C sing 1.09 N N
37 C16 H16 C H sing 1.09 N N
38 S17 HS17 S H sing 1.34 N N
39 H19A C19 H C sing 1.09 N N
40 C19 H19 C H sing 1.09 N N
41 C19 C20 C C sing 1.53 N N
42 C20 H20 C H sing 1.09 N N
43 C20 H20A C H sing 1.09 N N
44 C24 C22 C C doub 1.38 N Y
45 C24 H24 C H sing 1.08 N N



20H : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
20H 4lv6 Open in New Window Bound ligand 2 1