Chemical Components in the PDB

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20G : Summary

Code

20G

One-letter code

X

Molecule name

N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}-4-sulfanylbutanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}-4-sulfanylbutanamide
OpenEye OEToolkits 1.7.6 N-[1-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]piperidin-4-yl]-4-sulfanyl-butanamide

Formula

C17 H22 Cl2 N2 O3 S

Formal charge

0

Molecular weight

405.339 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCC(NC(=O)CCCS)CC1)COc2ccc(Cl)cc2Cl
SMILES CACTVS 3.385 SCCCC(=O)NC1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1Cl)Cl)OCC(=O)N2CCC(CC2)NC(=O)CCCS
Canonical SMILES CACTVS 3.385 SCCCC(=O)NC1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1Cl)Cl)OCC(=O)N2CCC(CC2)NC(=O)CCCS

IUPAC InChI

InChI=1S/C17H22Cl2N2O3S/c18-12-3-4-15(14(19)10-12)24-11-17(23)21-7-5-13(6-8-21)20-16(22)2-1-9-25/h3-4,10,13,25H,1-2,5-9,11H2,(H,20,22)

IUPAC InChI key

ZPXCEHMKUTXHRZ-UHFFFAOYSA-N
20G

wwPDB Information

Atom count

47 (25 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



20G : Atoms of Molecule

Total Number of Atoms: 47
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C02 C C02 N Y N 0 6.137 -2.016 -0.0020
2 C03 C C03 N Y N 0 6.491 -0.721 0.335
3 C04 C C04 N Y N 0 5.539 0.281 0.325
4 C06 C C06 N Y N 0 4.228 -0.013 -0.025
5 C08 C C08 N N N 0 1.962 0.597 -0.406
6 C09 C C09 N N N 0 1.067 1.809 -0.363
7 C11 C C11 N N N 0 -1.123 2.868 -0.637
8 C12 C C12 N N N 0 -2.331 2.546 0.249
9 C13 C C13 N N N 0 -3.003 1.268 -0.257
10 C15 C C15 N N N 0 -5.192 0.247 0.061
11 C16 C C16 N N N 0 -6.401 -0.054 0.91
12 C17 C C17 N N N 0 -7.396 -0.891 0.102
13 C18 C C18 N N N 0 -8.623 -1.196 0.964
14 C21 C C21 N N N 0 -2.016 0.101 -0.171
15 C22 C C22 N N N 0 -0.804 0.396 -1.067
16 C24 C C24 N Y N 0 3.877 -1.311 -0.363
17 C25 C C25 N Y N 0 4.832 -2.309 -0.356
18 CL1 CL CL1 N N N 0 7.335 -3.273 0.011
19 CL2 CL CL2 N N N 0 5.983 1.905 0.749
20 H03 H H03 N N N 0 7.511 -0.494 0.608
21 H08 H H08 N N N 0 1.967 0.186 -1.416
22 H08A H H08A N N N 0 1.589 -0.155 0.29
23 H11 H H11 N N N 0 -0.583 3.719 -0.224
24 H11A H H11A N N N 0 -1.46 3.104 -1.647
25 H12 H H12 N N N 0 -1.999 2.401 1.277
26 H12A H H12A N N N 0 -3.041 3.372 0.208
27 H13 H H13 N N N 0 -3.312 1.406 -1.293
28 H16 H H16 N N N 0 -6.094 -0.61 1.795
29 H16A H H16A N N N 0 -6.874 0.88 1.213
30 H17 H H17 N N N 0 -7.703 -0.335 -0.784
31 H17A H H17A N N N 0 -6.923 -1.825 -0.201
32 H18 H H18 N N N 0 -8.315 -1.752 1.849
33 H18A H H18A N N N 0 -9.095 -0.262 1.267
34 H21 H H21 N N N 0 -1.688 -0.021 0.861
35 H21A H H21A N N N 0 -2.503 -0.813 -0.509
36 H22 H H22 N N N 0 -1.119 0.428 -2.109
37 H22A H H22A N N N 0 -0.053 -0.383 -0.934
38 H24 H H24 N N N 0 2.857 -1.541 -0.635
39 H25 H H25 N N N 0 4.56 -3.319 -0.623
40 HN14 H HN14 N N N 0 -4.226 1.306 1.478
41 HS19 H HS19 N N Y 0 -10.812 -2.377 0.874
42 N10 N N10 N N N 0 -0.239 1.695 -0.675
43 N14 N N14 N N N 0 -4.178 0.975 0.567
44 O07 O O07 N N N 0 3.29 0.971 -0.037
45 O20 O O20 N N N 0 -5.133 -0.167 -1.077
46 O23 O O23 N N N 0 1.523 2.888 -0.046
47 S19 S S19 N N N 0 -9.802 -2.188 0.0060



20G : Chemical Bonds

Total Number of Bonds: 48
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 C04 CL2 C CL sing 1.74 N N
3 C25 C02 C C doub 1.38 N Y
4 C02 C03 C C sing 1.38 N Y
5 C03 C04 C C doub 1.38 N Y
6 C03 H03 C H sing 1.08 N N
7 C06 C04 C C sing 1.39 N Y
8 C24 C06 C C doub 1.39 N Y
9 C06 O07 C O sing 1.36 N N
10 C08 O07 C O sing 1.43 N N
11 H08 C08 H C sing 1.09 N N
12 C08 H08A C H sing 1.09 N N
13 C08 C09 C C sing 1.51 N N
14 N10 C09 N C sing 1.35 N N
15 C09 O23 C O doub 1.21 N N
16 C22 N10 C N sing 1.47 N N
17 N10 C11 N C sing 1.47 N N
18 C12 C11 C C sing 1.53 N N
19 C11 H11 C H sing 1.09 N N
20 C11 H11A C H sing 1.09 N N
21 C13 C12 C C sing 1.53 N N
22 H12 C12 H C sing 1.09 N N
23 C12 H12A C H sing 1.09 N N
24 N14 C13 N C sing 1.46 N N
25 C21 C13 C C sing 1.53 N N
26 C13 H13 C H sing 1.09 N N
27 C15 N14 C N sing 1.35 N N
28 HN14 N14 H N sing 0.97 N N
29 C16 C15 C C sing 1.51 N N
30 C15 O20 C O doub 1.21 N N
31 C17 C16 C C sing 1.53 N N
32 H16A C16 H C sing 1.09 N N
33 C16 H16 C H sing 1.09 N N
34 C18 C17 C C sing 1.53 N N
35 C17 H17 C H sing 1.09 N N
36 C17 H17A C H sing 1.09 N N
37 S19 C18 S C sing 1.81 N N
38 H18A C18 H C sing 1.09 N N
39 H18 C18 H C sing 1.09 N N
40 S19 HS19 S H sing 1.35 N N
41 H21 C21 H C sing 1.09 N N
42 H21A C21 H C sing 1.09 N N
43 C21 C22 C C sing 1.54 N N
44 H22A C22 H C sing 1.09 N N
45 C22 H22 C H sing 1.09 N N
46 H24 C24 H C sing 1.08 N N
47 C25 C24 C C sing 1.38 N Y
48 H25 C25 H C sing 1.08 N N



20G : Used in PDB Entries

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