Chemical Components in the PDB

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1UK : Summary

Code

1UK

One-letter code

X

Molecule name

N-{6-[6-amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl}acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{6-[6-amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl}acetamide
OpenEye OEToolkits 1.7.6 N-[6-[6-azanyl-5-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl]ethanamide

Formula

C15 H12 F3 N5 O

Formal charge

0

Molecular weight

335.284 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c3cc(c1ccc2nc(cn2c1)NC(=O)C)cnc3N
SMILES CACTVS 3.370 CC(=O)Nc1cn2cc(ccc2n1)c3cnc(N)c(c3)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.6 CC(=O)Nc1cn2cc(ccc2n1)c3cc(c(nc3)N)C(F)(F)F
Canonical SMILES CACTVS 3.370 CC(=O)Nc1cn2cc(ccc2n1)c3cnc(N)c(c3)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)Nc1cn2cc(ccc2n1)c3cc(c(nc3)N)C(F)(F)F

IUPAC InChI

InChI=1S/C15H12F3N5O/c1-8(24)21-12-7-23-6-9(2-3-13(23)22-12)10-4-11(15(16,17)18)14(19)20-5-10/h2-7H,1H3,(H2,19,20)(H,21,24)

IUPAC InChI key

TVUPSIBSWDXJGQ-UHFFFAOYSA-N
1UK

wwPDB Information

Atom count

36 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-07

Last modified at

2013-07-12

Status

Released

Obsoleted

Not Assigned



1UK : Atoms of Molecule

Total Number of Atoms: 36
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 F2 F F2 N N N 0 -4.201 -1.489 -1.723
2 C14 C C14 N N N 0 -4.708 -0.424 -0.971
3 F F F N N N 0 -5.189 0.568 -1.833
4 F1 F F1 N N N 0 -5.751 -0.882 -0.159
5 C12 C C12 N Y N 0 -3.613 0.148 -0.108
6 C11 C C11 N Y N 0 -3.872 1.224 0.736
7 N4 N N4 N N N 0 -5.149 1.771 0.779
8 N3 N N3 N Y N 0 -2.917 1.734 1.499
9 C10 C C10 N Y N 0 -1.691 1.249 1.492
10 C13 C C13 N Y N 0 -2.343 -0.392 -0.142
11 C9 C C9 N Y N 0 -1.357 0.175 0.673
12 C5 C C5 N Y N 0 0.024 -0.37 0.672
13 C4 C C4 N Y N 0 1.057 0.396 0.227
14 C6 C C6 N Y N 0 0.266 -1.682 1.14
15 C7 C C7 N Y N 0 1.533 -2.172 1.137
16 C8 C C8 N Y N 0 2.589 -1.364 0.666
17 N1 N N1 N Y N 0 2.329 -0.094 0.222
18 C3 C C3 N Y N 0 3.527 0.449 -0.166
19 N2 N N2 N Y N 0 3.892 -1.584 0.553
20 C2 C C2 N Y N 0 4.48 -0.493 0.049
21 N N N N N N 0 5.85 -0.347 -0.213
22 C1 C C1 N N N 0 6.319 0.809 -0.724
23 O O O N N N 0 5.556 1.723 -0.957
24 C C C N N N 0 7.791 0.966 -1.006
25 H1 H H1 N N N 0 -5.854 1.402 0.223
26 H2 H H2 N N N 0 -5.336 2.52 1.365
27 H3 H H3 N N N 0 -0.938 1.691 2.127
28 H4 H H4 N N N 0 -2.115 -1.23 -0.784
29 H5 H H5 N N N 0 0.868 1.399 -0.126
30 H6 H H6 N N N 0 -0.55 -2.29 1.499
31 H7 H H7 N N N 0 1.731 -3.172 1.492
32 H8 H H8 N N N 0 3.682 1.44 -0.566
33 H9 H H9 N N N 0 6.46 -1.077 -0.028
34 H10 H H10 N N N 0 8.312 0.048 -0.736
35 H11 H H11 N N N 0 7.938 1.168 -2.067
36 H12 H H12 N N N 0 8.187 1.795 -0.42



1UK : Chemical Bonds

Total Number of Bonds: 38
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F1 C14 F C sing 1.4 N N
2 F2 C14 F C sing 1.4 N N
3 C14 F C F sing 1.4 N N
4 C14 C12 C C sing 1.51 N N
5 C12 C11 C C doub 1.39 N Y
6 C12 C13 C C sing 1.38 N Y
7 N4 C11 N C sing 1.39 N N
8 C11 N3 C N sing 1.32 N Y
9 C13 C9 C C doub 1.4 N Y
10 N3 C10 N C doub 1.32 N Y
11 C9 C10 C C sing 1.39 N Y
12 C9 C5 C C sing 1.48 N N
13 C4 C5 C C doub 1.36 N Y
14 C4 N1 C N sing 1.36 N Y
15 O C1 O C doub 1.21 N N
16 C5 C6 C C sing 1.41 N Y
17 C3 N1 C N sing 1.37 N Y
18 C3 C2 C C doub 1.36 N Y
19 N1 C8 N C sing 1.37 N Y
20 C1 C C C sing 1.51 N N
21 C1 N C N sing 1.35 N N
22 C2 N C N sing 1.4 N N
23 C2 N2 C N sing 1.34 N Y
24 C6 C7 C C doub 1.36 N Y
25 C8 C7 C C sing 1.41 N Y
26 C8 N2 C N doub 1.33 N Y
27 N4 H1 N H sing 0.97 N N
28 N4 H2 N H sing 0.97 N N
29 C10 H3 C H sing 1.08 N N
30 C13 H4 C H sing 1.08 N N
31 C4 H5 C H sing 1.08 N N
32 C6 H6 C H sing 1.08 N N
33 C7 H7 C H sing 1.08 N N
34 C3 H8 C H sing 1.08 N N
35 N H9 N H sing 0.97 N N
36 C H10 C H sing 1.09 N N
37 C H11 C H sing 1.09 N N
38 C H12 C H sing 1.09 N N



1UK : Used in PDB Entries

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