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



B7F : Atoms of Molecule

Total Number of Atoms: 15
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 F7 F F1 N N N 0 1.461 -0.358 -1.482
2 C4 C C1 N N N 0 1.458 0.026 -0.136
3 F5 F F2 N N N 0 1.823 -1.065 0.66
4 F6 F F3 N N N 0 2.372 1.068 0.053
5 C3 C C2 N N N 0 0.057 0.499 0.256
6 F3 F F4 N N N 0 0.054 0.882 1.602
7 F4 F F5 N N N 0 -0.308 1.589 -0.54
8 C2 C C3 N N N 0 -0.942 -0.641 0.049
9 F1 F F6 N N N 0 -0.94 -1.025 -1.296
10 F2 F F7 N N N 0 -0.578 -1.732 0.846
11 C1 C C4 N N N 0 -2.344 -0.169 0.442
12 O1 O O1 N N N 0 -2.716 0.945 -0.372
13 H1 H H1 N N N 0 -3.056 -0.981 0.294
14 H2 H H2 N N N 0 -2.346 0.13 1.49
15 H3 H H3 N N N 0 -3.595 1.298 -0.178



B7F : Chemical Bonds

Total Number of Bonds: 14
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C1 O C sing 1.43 N N
2 C1 C2 C C sing 1.53 N N
3 F3 C3 F C sing 1.4 N N
4 F4 C3 F C sing 1.4 N N
5 C2 C3 C C sing 1.53 N N
6 C2 F2 C F sing 1.4 N N
7 C2 F1 C F sing 1.4 N N
8 C3 C4 C C sing 1.53 N N
9 C4 F5 C F sing 1.4 N N
10 C4 F7 C F sing 1.4 N N
11 C4 F6 C F sing 1.4 N N
12 C1 H1 C H sing 1.09 N N
13 C1 H2 C H sing 1.09 N N
14 O1 H3 O H sing 0.97 N N



B7F : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
B7F 6xt2 Open in New Window Bound ligand 4 1