Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

FD8 : Summary

Code

FD8

One-letter code

X

Molecule name

N-[3-(pentafluorophenoxy)phenyl]-2-(trifluoromethyl)benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 N-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]-2-(trifluoromethyl)benzamide

Formula

C20 H9 F8 N O2

Formal charge

0

Molecular weight

447.278 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 Fc1c(F)c(F)c(Oc2cccc(NC(=O)c3ccccc3C(F)(F)F)c2)c(F)c1F
SMILES OpenEye OEToolkits 1.7.0 c1ccc(c(c1)C(=O)Nc2cccc(c2)Oc3c(c(c(c(c3F)F)F)F)F)C(F)(F)F
Canonical SMILES CACTVS 3.352 Fc1c(F)c(F)c(Oc2cccc(NC(=O)c3ccccc3C(F)(F)F)c2)c(F)c1F
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(c(c1)C(=O)Nc2cccc(c2)Oc3c(c(c(c(c3F)F)F)F)F)C(F)(F)F

IUPAC InChI

InChI=1S/C20H9F8NO2/c21-13-14(22)16(24)18(17(25)15(13)23)31-10-5-3-4-9(8-10)29-19(30)11-6-1-2-7-12(11)20(26,27)28/h1-8H,(H,29,30)

IUPAC InChI key

ZTJJBXFGRJEBCQ-UHFFFAOYSA-N
FD8

wwPDB Information

Atom count

40 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-02-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



FD8 : Atoms of Molecule

Total Number of Atoms: 40
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N N N N N N 0 -2.371 -1.685 0.665
2 C1 C C1 N N N 0 -4.608 1.764 -0.376
3 F1 F F1 N N N 0 -5.554 2.733 -0.73
4 O1 O O1 N N N 0 -2.54 0.491 0.25
5 C2 C C2 N Y N 0 -5.281 0.42 -0.271
6 F2 F F2 N N N 0 -3.608 1.71 -1.353
7 O2 O O2 N N N 0 1.828 0.226 -0.629
8 C3 C C3 N Y N 0 -4.537 -0.71 0.073
9 F3 F F3 N N N 0 -4.038 2.098 0.857
10 C4 C C4 N Y N 0 -5.168 -1.951 0.168
11 F4 F F4 N N N 0 3.47 -1.426 -2.081
12 C5 C C5 N Y N 0 -6.521 -2.054 -0.078
13 F5 F F5 N N N 0 6.182 -1.32 -1.732
14 C6 C C6 N Y N 0 -7.253 -0.931 -0.418
15 F6 F F6 N N N 0 7.263 0.435 0.068
16 C7 C C7 N Y N 0 -6.635 0.304 -0.509
17 F7 F F7 N N N 0 5.634 2.085 1.521
18 C8 C C8 N N N 0 -3.087 -0.592 0.334
19 F8 F F8 N N N 0 2.922 1.99 1.166
20 C9 C C9 N Y N 0 -0.982 -1.595 0.804
21 C10 C C10 N Y N 0 -0.324 -2.384 1.74
22 C11 C C11 N Y N 0 1.048 -2.295 1.877
23 C12 C C12 N Y N 0 1.769 -1.422 1.086
24 C16 C C16 N Y N 0 4.004 -0.559 -1.192
25 C13 C C13 N Y N 0 1.117 -0.632 0.148
26 C14 C C14 N Y N 0 -0.258 -0.722 0.004
27 C15 C C15 N Y N 0 3.176 0.278 -0.456
28 C17 C C17 N Y N 0 5.377 -0.505 -1.015
29 C18 C C18 N Y N 0 5.924 0.384 -0.104
30 C19 C C19 N Y N 0 5.099 1.219 0.632
31 C20 C C20 N Y N 0 3.726 1.171 0.453
32 HN H HN N N N 0 -2.819 -2.532 0.811
33 H4 H H4 N N N 0 -4.597 -2.829 0.433
34 H5 H H5 N N N 0 -7.01 -3.014 -0.004
35 H6 H H6 N N N 0 -8.312 -1.017 -0.61
36 H7 H H7 N N N 0 -7.213 1.178 -0.77
37 H10 H H10 N N N 0 -0.886 -3.066 2.36
38 H11 H H11 N N N 0 1.557 -2.909 2.606
39 H12 H H12 N N N 0 2.841 -1.355 1.196
40 H14 H H14 N N N 0 -0.767 -0.111 -0.728



FD8 : Chemical Bonds

Total Number of Bonds: 42
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N C8 N C sing 1.35 N N
2 N C9 N C sing 1.4 N N
3 C1 F1 C F sing 1.4 N N
4 C1 C2 C C sing 1.51 N N
5 C1 F2 C F sing 1.4 N N
6 C1 F3 C F sing 1.4 N N
7 O1 C8 O C doub 1.22 N N
8 C2 C3 C C doub 1.4 N Y
9 C2 C7 C C sing 1.38 N Y
10 O2 C13 O C sing 1.36 N N
11 O2 C15 O C sing 1.36 N N
12 C3 C4 C C sing 1.4 N Y
13 C3 C8 C C sing 1.48 N N
14 C4 C5 C C doub 1.38 N Y
15 F4 C16 F C sing 1.35 N N
16 C5 C6 C C sing 1.38 N Y
17 F5 C17 F C sing 1.35 N N
18 C6 C7 C C doub 1.38 N Y
19 F6 C18 F C sing 1.35 N N
20 F7 C19 F C sing 1.35 N N
21 F8 C20 F C sing 1.35 N N
22 C9 C10 C C doub 1.39 N Y
23 C9 C14 C C sing 1.39 N Y
24 C10 C11 C C sing 1.38 N Y
25 C11 C12 C C doub 1.38 N Y
26 C12 C13 C C sing 1.39 N Y
27 C13 C14 C C doub 1.39 N Y
28 C15 C16 C C doub 1.39 N Y
29 C15 C20 C C sing 1.39 N Y
30 C16 C17 C C sing 1.39 N Y
31 C17 C18 C C doub 1.39 N Y
32 C18 C19 C C sing 1.39 N Y
33 C19 C20 C C doub 1.39 N Y
34 N HN N H sing 0.97 N N
35 C4 H4 C H sing 1.08 N N
36 C5 H5 C H sing 1.08 N N
37 C6 H6 C H sing 1.08 N N
38 C7 H7 C H sing 1.08 N N
39 C10 H10 C H sing 1.08 N N
40 C11 H11 C H sing 1.08 N N
41 C12 H12 C H sing 1.08 N N
42 C14 H14 C H sing 1.08 N N



FD8 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
FD8 3ae9 Open in New Window Bound ligand 1 1
FD8 4ytn Open in New Window Bound ligand 2 1