![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
B7F : Summary
Code ![](/pdbe/static/images/help.png)
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B7F
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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2,2,3,3,4,4,4-heptafluorobutan-1-ol
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C4 H3 F7 O
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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200.055 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
FC(F)(F)C(F)(F)C(F)(F)CO |
SMILES
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CACTVS |
3.385 |
OCC(F)(F)C(F)(F)C(F)(F)F |
SMILES
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OpenEye OEToolkits |
2.0.7 |
C(C(C(C(F)(F)F)(F)F)(F)F)O |
Canonical SMILES
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CACTVS |
3.385 |
OCC(F)(F)C(F)(F)C(F)(F)F |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C(C(C(C(F)(F)F)(F)F)(F)F)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C4H3F7O/c5-2(6,1-12)3(7,8)4(9,10)11/h12H,1H2 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | WXJFKAZDSQLPBX-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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15 (12 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2020-07-20
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Last modified at ![](/pdbe/static/images/help.png)
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2020-07-31
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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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](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724127631216) |
Bound ligand
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4 |
1 |
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