Chemical Components in the PDB

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0SB : Summary

Code

0SB

One-letter code

X

Molecule name

N-{6-[3-(piperazin-1-yl)phenyl]pyridin-2-yl}-4-(trifluoromethyl)pyridin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{6-[3-(piperazin-1-yl)phenyl]pyridin-2-yl}-4-(trifluoromethyl)pyridin-2-amine
OpenEye OEToolkits 1.7.6 6-(3-piperazin-1-ylphenyl)-N-[4-(trifluoromethyl)pyridin-2-yl]pyridin-2-amine

Formula

C21 H20 F3 N5

Formal charge

0

Molecular weight

399.412 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1cc(ncc1)Nc2nc(ccc2)c3cc(ccc3)N4CCNCC4
SMILES CACTVS 3.370 FC(F)(F)c1ccnc(Nc2cccc(n2)c3cccc(c3)N4CCNCC4)c1
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)N2CCNCC2)c3cccc(n3)Nc4cc(ccn4)C(F)(F)F
Canonical SMILES CACTVS 3.370 FC(F)(F)c1ccnc(Nc2cccc(n2)c3cccc(c3)N4CCNCC4)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)N2CCNCC2)c3cccc(n3)Nc4cc(ccn4)C(F)(F)F

IUPAC InChI

InChI=1S/C21H20F3N5/c22-21(23,24)16-7-8-26-20(14-16)28-19-6-2-5-18(27-19)15-3-1-4-17(13-15)29-11-9-25-10-12-29/h1-8,13-14,25H,9-12H2,(H,26,27,28)

IUPAC InChI key

FCPDILGNMHIWJE-UHFFFAOYSA-N
0SB

wwPDB Information

Atom count

49 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-21

Last modified at

2012-12-07

Status

Released

Obsoleted

Not Assigned



0SB : Atoms of Molecule

Total Number of Atoms: 49
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -3.463 -0.414 0.207
2 C10 C C10 N Y N 0 0.846 3.073 -0.012
3 C11 C C11 N Y N 0 -0.586 4.984 -0.205
4 C12 C C12 N Y N 0 0.69 4.451 -0.13
5 C14 C C14 N Y N 0 2.294 1.148 0.076
6 C15 C C15 N Y N 0 3.577 0.611 0.039
7 C17 C C17 N Y N 0 3.73 -0.764 0.058
8 C18 C C18 N Y N 0 1.35 -0.956 0.148
9 C19 C C19 N Y N 0 2.592 -1.557 0.113
10 C2 C C2 N Y N 0 -2.381 0.451 0.154
11 C20 C C20 N N N 0 5.102 -1.386 0.018
12 C25 C C25 N N N 0 -2.394 -2.291 -0.75
13 C26 C C26 N N N 0 -4.528 -2.517 0.369
14 C27 C C27 N N N 0 -2.122 -3.782 -0.533
15 C28 C C28 N N N 0 -4.257 -4.008 0.586
16 C3 C C3 N Y N 0 -4.758 0.086 0.129
17 C4 C C4 N Y N 0 -2.597 1.822 0.029
18 C5 C C5 N Y N 0 -4.97 1.446 0.0050
19 C6 C C6 N Y N 0 -3.899 2.315 -0.042
20 C7 C C7 N Y N 0 -1.444 2.754 -0.028
21 C9 C C9 N Y N 0 -1.669 4.121 -0.152
22 F21 F F21 N N N 0 5.032 -2.63 -0.617
23 F22 F F22 N N N 0 5.974 -0.55 -0.688
24 F23 F F23 N N N 0 5.576 -1.555 1.324
25 H1 H H1 N N N 0 -1.375 0.065 0.21
26 H10 H H10 N N N 0 2.678 -2.634 0.128
27 H11 H H11 N N N 0 -1.597 -3.922 0.411
28 H12 H H12 N N N 0 -1.51 -4.163 -1.35
29 H13 H H13 N N N 0 -2.677 4.506 -0.208
30 H14 H H14 N N N 0 -5.141 -2.136 1.186
31 H15 H H15 N N N 0 -5.054 -2.377 -0.576
32 H16 H H16 N N N 0 -3.755 -4.15 1.543
33 H17 H H17 N N N 0 -5.2 -4.553 0.585
34 H18 H H18 N N N 0 -3.871 -4.456 -1.387
35 H2 H H2 N N N 0 -5.599 -0.59 0.166
36 H20 H H20 N N N 0 -1.45 -1.746 -0.749
37 H21 H H21 N N N 0 -2.895 -2.149 -1.708
38 H3 H H3 N N N 0 -5.978 1.829 -0.055
39 H4 H H4 N N N 0 -4.069 3.377 -0.139
40 H5 H H5 N N N 0 -0.733 6.05 -0.297
41 H6 H H6 N N N 0 1.554 5.097 -0.164
42 H7 H H7 N N N 0 2.898 3.113 0.108
43 H8 H H8 N N N 0 4.44 1.258 0.0010
44 H9 H H9 N N N 0 0.462 -1.57 0.186
45 N13 N N13 N N N 0 2.125 2.53 0.064
46 N16 N N16 N Y N 0 1.233 0.358 0.124
47 N24 N N24 N N N 0 -3.252 -1.79 0.332
48 N29 N N29 N N N 0 -3.398 -4.51 -0.497
49 N8 N N8 N Y N 0 -0.208 2.275 0.036



0SB : Chemical Bonds

Total Number of Bonds: 52
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C5 C3 C C doub 1.38 N Y
2 C5 C6 C C sing 1.38 N Y
3 C3 C1 C C sing 1.39 N Y
4 C25 N24 C N sing 1.47 N N
5 C25 C27 C C sing 1.53 N N
6 C6 C4 C C doub 1.39 N Y
7 F22 C20 F C sing 1.4 N N
8 C1 N24 C N sing 1.4 N N
9 C1 C2 C C doub 1.39 N Y
10 F21 C20 F C sing 1.4 N N
11 N24 C26 N C sing 1.47 N N
12 C26 C28 C C sing 1.53 N N
13 C27 N29 C N sing 1.47 N N
14 C4 C2 C C sing 1.39 N Y
15 C4 C7 C C sing 1.48 N N
16 C20 F23 C F sing 1.4 N N
17 C20 C17 C C sing 1.51 N N
18 N29 C28 N C sing 1.47 N N
19 C7 C9 C C doub 1.39 N Y
20 C7 N8 C N sing 1.33 N Y
21 C17 C15 C C doub 1.38 N Y
22 C17 C19 C C sing 1.39 N Y
23 C9 C11 C C sing 1.39 N Y
24 C15 C14 C C sing 1.39 N Y
25 N8 C10 N C doub 1.32 N Y
26 C19 C18 C C doub 1.38 N Y
27 C11 C12 C C doub 1.38 N Y
28 C10 C12 C C sing 1.39 N Y
29 C10 N13 C N sing 1.39 N N
30 C14 N13 C N sing 1.39 N N
31 C14 N16 C N doub 1.32 N Y
32 C18 N16 C N sing 1.32 N Y
33 C2 H1 C H sing 1.08 N N
34 C3 H2 C H sing 1.08 N N
35 C5 H3 C H sing 1.08 N N
36 C6 H4 C H sing 1.08 N N
37 C11 H5 C H sing 1.08 N N
38 C12 H6 C H sing 1.08 N N
39 N13 H7 N H sing 0.97 N N
40 C15 H8 C H sing 1.08 N N
41 C18 H9 C H sing 1.08 N N
42 C19 H10 C H sing 1.08 N N
43 C27 H11 C H sing 1.09 N N
44 C27 H12 C H sing 1.09 N N
45 C9 H13 C H sing 1.08 N N
46 C26 H14 C H sing 1.09 N N
47 C26 H15 C H sing 1.09 N N
48 C28 H16 C H sing 1.09 N N
49 C28 H17 C H sing 1.09 N N
50 N29 H18 N H sing 1.01 N N
51 C25 H20 C H sing 1.09 N N
52 C25 H21 C H sing 1.09 N N



0SB : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0SB 4f4p Open in New Window Bound ligand 1 1