Chemical Components in the PDB

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FAC : Summary

Code

FAC

One-letter code

X

Molecule name

1,1,1,3,3,3-HEXAFLUOROPROPANEDIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 1,1,1,3,3,3-hexafluoropropane-2,2-diol
OpenEye OEToolkits 1.5.0 1,1,1,3,3,3-hexafluoropropane-2,2-diol

Formula

C3 H2 F6 O2

Formal charge

0

Molecular weight

184.037 Da

SMILES

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

IUPAC InChI

InChI=1S/C3H2F6O2/c4-2(5,6)1(10,11)3(7,8)9/h10-11H

IUPAC InChI key

AKVXSYUWYXOLMY-UHFFFAOYSA-N
FAC

wwPDB Information

Atom count

13 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned