Chemical Components in the PDB

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CFT : Summary

Code

CFT

One-letter code

X

Molecule name

TRIFLUOROMETHANE

Systematic names

ProgramVersionName
ACDLabs 10.04 trifluoromethane
OpenEye OEToolkits 1.5.0 trifluoromethane

Formula

C H F3

Formal charge

0

Molecular weight

70.014 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)F
SMILES CACTVS 3.341 FC(F)F
SMILES OpenEye OEToolkits 1.5.0 C(F)(F)F
Canonical SMILES CACTVS 3.341 FC(F)F
Canonical SMILES OpenEye OEToolkits 1.5.0 C(F)(F)F

IUPAC InChI

InChI=1S/CHF3/c2-1(3)4/h1H

IUPAC InChI key

XPDWGBQVDMORPB-UHFFFAOYSA-N
CFT

wwPDB Information

Atom count

5 (4 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-01-31

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



CFT : Atoms of Molecule

Total Number of Atoms: 5
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 0.0 0.0 0.364
2 FB1 F FB1 N N N 0 1.156 0.636 -0.102
3 FB2 F FB2 N N N 0 -1.128 0.683 -0.102
4 FB3 F FB3 N N N 0 -0.027 -1.319 -0.102
5 H1 H H1 N N N 0 0.0 0.0 1.454



CFT : Chemical Bonds

Total Number of Bonds: 4
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 FB1 C F sing 1.4 N N
2 C1 FB2 C F sing 1.4 N N
3 C1 FB3 C F sing 1.4 N N
4 C1 H1 C H sing 1.09 N N



CFT : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
CFT 1njt Open in New Window Polymer component 4 1
CFT 1nkk Open in New Window Polymer component 4 1