Chemical Components in the PDB

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NXE : Summary

Code

NXE

One-letter code

X

Molecule name

~{N}-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethanamide

Formula

C6 H5 F3 N2 O2

Formal charge

0

Molecular weight

194.111 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)Nc1onc(c1)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 CC(=O)Nc1cc(no1)C(F)(F)F
Canonical SMILES CACTVS 3.385 CC(=O)Nc1onc(c1)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)Nc1cc(no1)C(F)(F)F

IUPAC InChI

InChI=1S/C6H5F3N2O2/c1-3(12)10-5-2-4(11-13-5)6(7,8)9/h2H,1H3,(H,10,12)

IUPAC InChI key

KKHMJANPVRFCAR-UHFFFAOYSA-N
NXE

wwPDB Information

Atom count

18 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-02

Last modified at

2020-01-10

Status

Released

Obsoleted

Not Assigned



NXE : Atoms of Molecule

Total Number of Atoms: 18
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 4.794 -0.676 0.001
2 C2 C C2 N N N 0 3.416 -0.064 -0.001
3 N4 N N1 N N N 0 2.327 -0.858 0.0
4 C5 C C3 N Y N 0 1.059 -0.295 -0.001
5 C6 C C4 N Y N 0 -0.133 -0.96 0.0
6 C7 C C5 N Y N 0 -1.096 0.069 -0.001
7 O9 O O1 N Y N 0 0.758 1.014 0.004
8 C10 C C6 N N N 0 -2.594 -0.098 0.0
9 O3 O O2 N N N 0 3.289 1.141 -0.002
10 N8 N N2 N Y N 0 -0.437 1.194 -0.002
11 F11 F F1 N N N 0 -3.184 0.985 -0.66
12 F12 F F2 N N N 0 -2.931 -1.285 -0.658
13 F13 F F3 N N N 0 -3.057 -0.148 1.319
14 H1 H H1 N N N 0 5.125 -0.822 1.028
15 H2 H H2 N N N 0 4.765 -1.638 -0.512
16 H3 H H3 N N N 0 5.487 -0.011 -0.514
17 H4 H H4 N N N 0 2.429 -1.822 0.001
18 H5 H H5 N N N 0 -0.3 -2.027 0.0



NXE : Chemical Bonds

Total Number of Bonds: 18
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O9 N8 O N sing 1.21 N Y
2 O9 C5 O C sing 1.34 N Y
3 N8 C7 N C doub 1.3 N Y
4 N4 C5 N C sing 1.39 N N
5 N4 C2 N C sing 1.35 N N
6 C5 C6 C C doub 1.36 N Y
7 F12 C10 F C sing 1.4 N N
8 C1 C2 C C sing 1.51 N N
9 C7 C6 C C sing 1.41 N Y
10 C7 C10 C C sing 1.51 N N
11 C2 O3 C O doub 1.21 N N
12 C10 F13 C F sing 1.4 N N
13 C10 F11 C F sing 1.4 N N
14 C1 H1 C H sing 1.09 N N
15 C1 H2 C H sing 1.09 N N
16 C1 H3 C H sing 1.09 N N
17 N4 H4 N H sing 0.97 N N
18 C6 H5 C H sing 1.08 N N



NXE : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
NXE 6tti Open in New Window Bound ligand 4 1