Chemical Components in the PDB

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4LE : Summary

Code

4LE

One-letter code

X

Molecule name

(2R)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane
OpenEye OEToolkits 1.9.2 (2R)-2-[bis(fluoranyl)methoxy]-2-chloranyl-1,1,1-tris(fluoranyl)ethane

Formula

C3 H2 Cl F5 O

Formal charge

0

Molecular weight

184.492 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 (1R)-1-chloro-2,2,2-trifluoroethyl difluoromethyl ether
SMILES CACTVS 3.385 FC(F)O[CH](Cl)C(F)(F)F
SMILES OpenEye OEToolkits 1.9.2 C(C(F)(F)F)(OC(F)F)Cl
Canonical SMILES CACTVS 3.385 FC(F)O[C@H](Cl)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.9.2 [C@@H](C(F)(F)F)(OC(F)F)Cl

IUPAC InChI

InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m0/s1

IUPAC InChI key

PIWKPBJCKXDKJR-SFOWXEAESA-N
4LE

wwPDB Information

Atom count

12 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-04-10

Last modified at

2015-09-11

Status

Released

Obsoleted

Not Assigned