Chemical Components in the PDB

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20K : Summary

Code

20K

One-letter code

X

Molecule name

2-chloro-N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N~1~,N~1~-dimethylbenzene-1,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-chloro-N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N~1~,N~1~-dimethylbenzene-1,4-diamine
OpenEye OEToolkits 1.7.2 2-chloranyl-N4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N1,N1-dimethyl-benzene-1,4-diamine

Formula

C17 H18 Cl N5 S

Formal charge

0

Molecular weight

359.876 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1c(N(C)C)ccc(c1)Nc3nc(c2sc(nc2C)C)ccn3
SMILES CACTVS 3.370 CN(C)c1ccc(Nc2nccc(n2)c3sc(C)nc3C)cc1Cl
SMILES OpenEye OEToolkits 1.7.2 Cc1c(sc(n1)C)c2ccnc(n2)Nc3ccc(c(c3)Cl)N(C)C
Canonical SMILES CACTVS 3.370 CN(C)c1ccc(Nc2nccc(n2)c3sc(C)nc3C)cc1Cl
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1c(sc(n1)C)c2ccnc(n2)Nc3ccc(c(c3)Cl)N(C)C

IUPAC InChI

InChI=1S/C17H18ClN5S/c1-10-16(24-11(2)20-10)14-7-8-19-17(22-14)21-12-5-6-15(23(3)4)13(18)9-12/h5-9H,1-4H3,(H,19,21,22)

IUPAC InChI key

FUDBRAFSKPGJJE-UHFFFAOYSA-N
20K

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-13

Last modified at

2013-05-03

Status

Released

Obsoleted

Not Assigned



20K : Atoms of Molecule

Total Number of Atoms: 42
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 S S S N Y N 0 5.485 -1.051 -0.349
2 CL CL CL N N N 0 -5.472 1.959 -0.891
3 C1 C C1 N N N 0 8.012 0.208 0.059
4 N1 N N1 N Y N 0 5.802 1.285 0.408
5 C2 C C2 N Y N 0 6.506 0.254 0.074
6 N2 N N2 N Y N 0 0.079 -1.235 -0.411
7 C3 C C3 N Y N 0 4.496 1.162 0.368
8 N3 N N3 N N N 0 -0.603 0.893 0.277
9 C4 C C4 N N N 0 3.557 2.283 0.73
10 N4 N N4 N N N 0 -5.925 -0.757 0.232
11 C5 C C5 N Y N 0 4.066 -0.058 -0.027
12 N5 N N5 N Y N 0 1.666 0.367 0.108
13 C6 C C6 N Y N 0 2.658 -0.481 -0.166
14 C7 C C7 N Y N 0 2.344 -1.779 -0.586
15 C8 C C8 N Y N 0 1.012 -2.129 -0.7
16 C9 C C9 N Y N 0 0.404 -0.012 -0.015
17 C10 C C10 N Y N 0 -1.941 0.478 0.266
18 C11 C C11 N Y N 0 -2.286 -0.771 0.763
19 C12 C C12 N Y N 0 -3.605 -1.18 0.752
20 C13 C C13 N Y N 0 -4.587 -0.342 0.243
21 C14 C C14 N N N 0 -6.089 -1.98 -0.565
22 C15 C C15 N N N 0 -6.429 -0.946 1.598
23 C16 C C16 N Y N 0 -4.243 0.91 -0.255
24 C17 C C17 N Y N 0 -2.925 1.32 -0.238
25 H1 H H1 N N N 0 8.375 -0.12 1.033
26 H1A H H1A N N N 0 8.347 -0.491 -0.708
27 H1B H H1B N N N 0 8.404 1.201 -0.159
28 HN3 H HN3 N N N 0 -0.382 1.813 0.49
29 H4 H H4 N N N 0 3.331 2.87 -0.16
30 H4A H H4A N N N 0 2.634 1.868 1.135
31 H4B H H4B N N N 0 4.026 2.923 1.478
32 H7 H H7 N N N 0 3.124 -2.49 -0.816
33 H8 H H8 N N N 0 0.734 -3.122 -1.022
34 H11 H H11 N N N 0 -1.521 -1.424 1.158
35 H12 H H12 N N N 0 -3.872 -2.153 1.138
36 H14 H H14 N N N 0 -5.48 -2.776 -0.138
37 H14A H H14A N N N 0 -7.137 -2.28 -0.557
38 H14B H H14B N N N 0 -5.773 -1.791 -1.591
39 H15 H H15 N N N 0 -6.359 -0.006 2.145
40 H15A H H15A N N N 0 -7.47 -1.268 1.56
41 H15B H H15B N N N 0 -5.832 -1.705 2.104
42 H17 H H17 N N N 0 -2.657 2.294 -0.621



20K : Chemical Bonds

Total Number of Bonds: 44
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C2 S C S sing 1.71 N Y
2 S C5 S C sing 1.76 N Y
3 C16 CL C CL sing 1.74 N N
4 C1 C2 C C sing 1.51 N N
5 C1 H1 C H sing 1.09 N N
6 C1 H1A C H sing 1.09 N N
7 C1 H1B C H sing 1.09 N N
8 N1 C2 N C doub 1.29 N Y
9 N1 C3 N C sing 1.31 N Y
10 C8 N2 C N doub 1.32 N Y
11 C9 N2 C N sing 1.33 N Y
12 C3 C4 C C sing 1.51 N N
13 C3 C5 C C doub 1.35 N Y
14 C9 N3 C N sing 1.39 N N
15 C10 N3 C N sing 1.4 N N
16 N3 HN3 N H sing 0.97 N N
17 C4 H4 C H sing 1.09 N N
18 C4 H4A C H sing 1.09 N N
19 C4 H4B C H sing 1.09 N N
20 C14 N4 C N sing 1.47 N N
21 C15 N4 C N sing 1.47 N N
22 N4 C13 N C sing 1.4 N N
23 C5 C6 C C sing 1.48 N N
24 C6 N5 C N sing 1.33 N Y
25 N5 C9 N C doub 1.32 N Y
26 C6 C7 C C doub 1.4 N Y
27 C7 C8 C C sing 1.38 N Y
28 C7 H7 C H sing 1.08 N N
29 C8 H8 C H sing 1.08 N N
30 C11 C10 C C doub 1.39 N Y
31 C10 C17 C C sing 1.39 N Y
32 C11 C12 C C sing 1.38 N Y
33 C11 H11 C H sing 1.08 N N
34 C12 C13 C C doub 1.39 N Y
35 C12 H12 C H sing 1.08 N N
36 C13 C16 C C sing 1.39 N Y
37 C14 H14 C H sing 1.09 N N
38 C14 H14A C H sing 1.09 N N
39 C14 H14B C H sing 1.09 N N
40 C15 H15 C H sing 1.09 N N
41 C15 H15A C H sing 1.09 N N
42 C15 H15B C H sing 1.09 N N
43 C17 C16 C C doub 1.38 N Y
44 C17 H17 C H sing 1.08 N N



20K : Used in PDB Entries

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