Chemical Components in the PDB

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HUY : Summary

Code

HUY

One-letter code

X

Molecule name

1-(2-{[3-(trifluoromethyl)phenyl]amino}phenyl)ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(2-{[3-(trifluoromethyl)phenyl]amino}phenyl)ethan-1-one
OpenEye OEToolkits 2.0.6 1-[2-[[3-(trifluoromethyl)phenyl]amino]phenyl]ethanone

Formula

C15 H12 F3 N O

Formal charge

0

Molecular weight

279.257 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(c1ccccc1Nc2cccc(c2)C(F)(F)F)=O
SMILES CACTVS 3.385 CC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 CC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F
Canonical SMILES CACTVS 3.385 CC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F

IUPAC InChI

InChI=1S/C15H12F3NO/c1-10(20)13-7-2-3-8-14(13)19-12-6-4-5-11(9-12)15(16,17)18/h2-9,19H,1H3

IUPAC InChI key

IYINOXIKOXORQM-UHFFFAOYSA-N
HUY

wwPDB Information

Atom count

32 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-23

Last modified at

2019-01-04

Status

Released

Obsoleted

Not Assigned



HUY : Atoms of Molecule

Total Number of Atoms: 32
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C3 C C1 N N N 0 3.057 -2.996 0.405
2 C4 C C2 N N N 0 2.284 -1.789 -0.063
3 O1 O O1 N N N 0 1.122 -1.904 -0.392
4 C5 C C3 N Y N 0 2.937 -0.477 -0.119
5 C6 C C4 N Y N 0 4.251 -0.323 0.338
6 C7 C C5 N Y N 0 4.857 0.912 0.282
7 C8 C C6 N Y N 0 4.173 2.006 -0.226
8 C9 C C7 N Y N 0 2.877 1.873 -0.681
9 C10 C C8 N Y N 0 2.248 0.635 -0.639
10 N2 N N1 N N N 0 0.948 0.496 -1.102
11 C11 C C9 N Y N 0 -0.119 0.494 -0.2
12 C12 C C10 N Y N 0 0.107 0.757 1.145
13 C13 C C11 N Y N 0 -0.949 0.754 2.035
14 C14 C C12 N Y N 0 -2.231 0.49 1.588
15 C15 C C13 N Y N 0 -2.459 0.228 0.25
16 C16 C C14 N N N 0 -3.859 -0.053 -0.234
17 F1 F F1 N N N 0 -3.993 0.388 -1.555
18 F2 F F2 N N N 0 -4.105 -1.429 -0.175
19 F3 F F3 N N N 0 -4.777 0.62 0.578
20 C17 C C15 N Y N 0 -1.409 0.235 -0.646
21 H1 H H1 N N N 0 4.076 -2.7 0.656
22 H2 H H2 N N N 0 2.574 -3.418 1.286
23 H3 H H3 N N N 0 3.08 -3.742 -0.389
24 H4 H H4 N N N 0 4.788 -1.171 0.735
25 H8 H H8 N N N 0 0.779 0.401 -2.053
26 H5 H H5 N N N 0 5.87 1.029 0.636
27 H6 H H6 N N N 0 4.658 2.97 -0.265
28 H7 H H7 N N N 0 2.353 2.731 -1.075
29 H9 H H9 N N N 0 1.108 0.963 1.495
30 H10 H H10 N N N 0 -0.774 0.959 3.081
31 H11 H H11 N N N 0 -3.055 0.489 2.286
32 H12 H H12 N N N 0 -1.588 0.029 -1.691



HUY : Chemical Bonds

Total Number of Bonds: 33
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F1 C16 F C sing 1.4 N N
2 C3 C4 C C sing 1.51 N N
3 C16 F2 C F sing 1.4 N N
4 C16 F3 C F sing 1.4 N N
5 C16 C15 C C sing 1.51 N N
6 O1 C4 O C doub 1.21 N N
7 C4 C5 C C sing 1.47 N N
8 C15 C17 C C doub 1.38 N Y
9 C15 C14 C C sing 1.38 N Y
10 C17 C11 C C sing 1.39 N Y
11 C14 C13 C C doub 1.38 N Y
12 C11 N2 C N sing 1.4 N N
13 C11 C12 C C doub 1.39 N Y
14 N2 C10 N C sing 1.39 N N
15 C5 C6 C C doub 1.4 N Y
16 C5 C10 C C sing 1.41 N Y
17 C13 C12 C C sing 1.38 N Y
18 C6 C7 C C sing 1.38 N Y
19 C10 C9 C C doub 1.39 N Y
20 C7 C8 C C doub 1.39 N Y
21 C9 C8 C C sing 1.38 N Y
22 C3 H1 C H sing 1.09 N N
23 C3 H2 C H sing 1.09 N N
24 C3 H3 C H sing 1.09 N N
25 C6 H4 C H sing 1.08 N N
26 C7 H5 C H sing 1.08 N N
27 C8 H6 C H sing 1.08 N N
28 C9 H7 C H sing 1.08 N N
29 N2 H8 N H sing 0.97 N N
30 C12 H9 C H sing 1.08 N N
31 C13 H10 C H sing 1.08 N N
32 C14 H11 C H sing 1.08 N N
33 C17 H12 C H sing 1.08 N N



HUY : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
HUY 6e5g Open in New Window Bound ligand 2 1