Chemical Components in the PDB

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0KW : Summary

Code

0KW

One-letter code

X

Molecule name

N-(4-chlorophenyl)-N'-{(S)-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-chlorophenyl)-N'-{(S)-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediamide
OpenEye OEToolkits 1.7.6 N-(4-chlorophenyl)-N'-[(S)-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]-[(2S)-piperidin-2-yl]methyl]ethanediamide

Formula

C20 H25 Cl N4 O3 S

Formal charge

0

Molecular weight

436.956 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(c1nc(c(s1)CCO)C)C2NCCCC2)C(=O)Nc3ccc(Cl)cc3
SMILES CACTVS 3.370 Cc1nc(sc1CCO)[CH](NC(=O)C(=O)Nc2ccc(Cl)cc2)[CH]3CCCCN3
SMILES OpenEye OEToolkits 1.7.6 Cc1c(sc(n1)C(C2CCCCN2)NC(=O)C(=O)Nc3ccc(cc3)Cl)CCO
Canonical SMILES CACTVS 3.370 Cc1nc(sc1CCO)[C@@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@@H]3CCCCN3
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(sc(n1)[C@H]([C@@H]2CCCCN2)NC(=O)C(=O)Nc3ccc(cc3)Cl)CCO

IUPAC InChI

InChI=1S/C20H25ClN4O3S/c1-12-16(9-11-26)29-20(23-12)17(15-4-2-3-10-22-15)25-19(28)18(27)24-14-7-5-13(21)6-8-14/h5-8,15,17,22,26H,2-4,9-11H2,1H3,(H,24,27)(H,25,28)/t15-,17-/m0/s1

IUPAC InChI key

CXKXTRRHRJSSBG-RDJZCZTQSA-N
0KW

wwPDB Information

Atom count

54 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-02-06

Last modified at

2013-03-15

Status

Released

Obsoleted

Not Assigned



0KW : Atoms of Molecule

Total Number of Atoms: 54
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C01 N Y N 0 6.872 1.047 0.194
2 C02 C C02 N Y N 0 5.877 0.828 1.131
3 C03 C C03 N Y N 0 4.65 0.334 0.734
4 C04 C C04 N Y N 0 4.415 0.057 -0.607
5 C05 C C05 N Y N 0 5.415 0.278 -1.545
6 C06 C C06 N Y N 0 6.64 0.772 -1.142
7 CL1 CL CL1 N N N 0 8.41 1.675 0.696
8 N08 N N08 N N N 0 3.174 -0.443 -1.012
9 C09 C C09 N N N 0 2.052 -0.063 -0.369
10 C10 C C10 N N N 0 0.742 -0.686 -0.723
11 N11 N N11 N N N 0 -0.38 -0.306 -0.08
12 O12 O O12 N N N 0 0.687 -1.535 -1.589
13 O13 O O13 N N N 0 2.107 0.785 0.498
14 C14 C C14 S N N 0 -1.666 -0.918 -0.427
15 C15 C C15 S N N 0 -1.837 -2.223 0.353
16 C16 C C16 N Y N 0 -2.784 0.029 -0.072
17 C17 C C17 N N N 0 -0.702 -3.184 -0.0070
18 C18 C C18 N N N 0 -0.888 -4.496 0.76
19 C19 C C19 N N N 0 -2.258 -5.088 0.418
20 C20 C C20 N N N 0 -3.348 -4.072 0.765
21 N21 N N21 N N N 0 -3.126 -2.835 0.0060
22 N22 N N22 N Y N 0 -2.872 0.687 1.034
23 C23 C C23 N Y N 0 -3.918 1.475 1.183
24 C24 C C24 N Y N 0 -4.759 1.482 0.144
25 S25 S S25 N Y N 0 -4.116 0.392 -1.082
26 C26 C C26 N N N 0 -4.149 2.297 2.425
27 C27 C C27 N N N 0 -6.03 2.284 0.038
28 C28 C C28 N N N 0 -5.723 3.646 -0.588
29 O29 O O29 N N N 0 -6.929 4.406 -0.688
30 H1 H H1 N N N 0 6.06 1.043 2.173
31 H2 H H2 N N N 0 3.874 0.163 1.465
32 H3 H H3 N N N 0 5.235 0.064 -2.588
33 H4 H H4 N N N 0 7.417 0.949 -1.872
34 H5 H H5 N N N 0 3.121 -1.064 -1.755
35 H6 H H6 N N N 0 -0.337 0.371 0.613
36 H7 H H7 N N N 0 -1.692 -1.127 -1.496
37 H8 H H8 N N N 0 -1.811 -2.014 1.422
38 H9 H H9 N N N 0 -0.719 -3.383 -1.079
39 H10 H H10 N N N 0 0.254 -2.736 0.264
40 H12 H H12 N N N 0 -0.106 -5.2 0.474
41 H11 H H11 N N N 0 -0.831 -4.304 1.831
42 H13 H H13 N N N 0 -2.3 -5.317 -0.647
43 H14 H H14 N N N 0 -2.414 -6.0 0.993
44 H16 H H16 N N N 0 -4.324 -4.484 0.51
45 H15 H H15 N N N 0 -3.315 -3.854 1.833
46 H17 H H17 N N N 0 -3.191 -3.003 -0.987
47 H20 H H20 N N N 0 -4.727 1.715 3.142
48 H19 H H19 N N N 0 -3.189 2.567 2.865
49 H21 H H21 N N N 0 -4.697 3.202 2.164
50 H22 H H22 N N N 0 -6.746 1.75 -0.586
51 H23 H H23 N N N 0 -6.453 2.428 1.033
52 H25 H H25 N N N 0 -5.008 4.18 0.037
53 H24 H H24 N N N 0 -5.301 3.501 -1.582
54 H26 H H26 N N N 0 -6.809 5.284 -1.077



0KW : Chemical Bonds

Total Number of Bonds: 56
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C19 C20 C C sing 1.5299559 N N
2 C19 C18 C C sing 1.5311198 N N
3 C20 N21 C N sing 1.4681737 N N
4 O29 C28 O C sing 1.4289982 N N
5 C26 C23 C C sing 1.5071858 N N
6 C18 C17 C C sing 1.5310875 N N
7 C27 C28 C C sing 1.530088 N N
8 C27 C24 C C sing 1.5066124 N N
9 C23 C24 C C doub 1.3367314 N Y
10 C23 N22 C N sing 1.3180519 N Y
11 C24 S25 C S sing 1.7619946 N Y
12 N21 C15 N C sing 1.4684938 N N
13 N22 C16 N C doub 1.2899395 N Y
14 C15 C17 C C sing 1.5301458 N N
15 C15 C14 C C sing 1.5299236 N N
16 S25 C16 S C sing 1.7105826 N Y
17 C16 C14 C C sing 1.5075669 N N
18 C14 N11 C N sing 1.4658612 N N
19 N11 C10 N C sing 1.3478624 N N
20 C10 O12 C O doub 1.2139943 N N
21 C10 C09 C C sing 1.4931661 N N
22 O13 C09 O C doub 1.214009 N N
23 C09 N08 C N sing 1.3478624 N N
24 N08 C04 N C sing 1.3978934 N N
25 C03 C04 C C doub 1.389329 N Y
26 C03 C02 C C sing 1.3810047 N Y
27 C04 C05 C C sing 1.388771 N Y
28 C02 C01 C C doub 1.3841803 N Y
29 C05 C06 C C doub 1.380967 N Y
30 C01 C06 C C sing 1.3835986 N Y
31 C01 CL1 C CL sing 1.735463 N N
32 C02 H1 C H sing 1.079573 N N
33 C03 H2 C H sing 1.079712 N N
34 C05 H3 C H sing 1.0798357 N N
35 C06 H4 C H sing 1.080721 N N
36 N08 H5 N H sing 0.96979326 N N
37 N11 H6 N H sing 0.9697561 N N
38 C14 H7 C H sing 1.0895494 N N
39 C15 H8 C H sing 1.0895494 N N
40 C17 H9 C H sing 1.0904467 N N
41 C17 H10 C H sing 1.0899913 N N
42 C18 H12 C H sing 1.0903834 N N
43 C18 H11 C H sing 1.089566 N N
44 C19 H13 C H sing 1.0901513 N N
45 C19 H14 C H sing 1.0893599 N N
46 C20 H16 C H sing 1.0896536 N N
47 C20 H15 C H sing 1.0905215 N N
48 N21 H17 N H sing 1.0092067 N N
49 C26 H20 C H sing 1.089448 N N
50 C26 H19 C H sing 1.09 N N
51 C26 H21 C H sing 1.0897018 N N
52 C27 H22 C H sing 1.0895816 N N
53 C27 H23 C H sing 1.0907291 N N
54 C28 H25 C H sing 1.089498 N N
55 C28 H24 C H sing 1.0895618 N N
56 O29 H26 O H sing 0.9677836 N N



0KW : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0KW 4dkv Open in New Window Bound ligand 2 1