Chemical Components in the PDB

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B7F : Summary

Code

B7F

One-letter code

X

Molecule name

2,2,3,3,4,4,4-heptafluorobutan-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 2,2,3,3,4,4,4-heptafluorobutan-1-ol
OpenEye OEToolkits 2.0.7 2,2,3,3,4,4,4-heptakis(fluoranyl)butan-1-ol

Formula

C4 H3 F7 O

Formal charge

0

Molecular weight

200.055 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)C(F)(F)C(F)(F)CO
SMILES CACTVS 3.385 OCC(F)(F)C(F)(F)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 C(C(C(C(F)(F)F)(F)F)(F)F)O
Canonical SMILES CACTVS 3.385 OCC(F)(F)C(F)(F)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 C(C(C(C(F)(F)F)(F)F)(F)F)O

IUPAC InChI

InChI=1S/C4H3F7O/c5-2(6,1-12)3(7,8)4(9,10)11/h12H,1H2

IUPAC InChI key

WXJFKAZDSQLPBX-UHFFFAOYSA-N
B7F

wwPDB Information

Atom count

15 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-07-20

Last modified at

2020-07-31

Status

Released

Obsoleted

Not Assigned