Chemical Components in the PDB

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PFB : Summary

Code

PFB

One-letter code

X

Molecule name

2,3,4,5,6-PENTAFLUOROBENZYL ALCOHOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (pentafluorophenyl)methanol
OpenEye OEToolkits 1.5.0 (2,3,4,5,6-pentafluorophenyl)methanol

Formula

C7 H3 F5 O

Formal charge

0

Molecular weight

198.09 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1c(c(F)c(F)c(F)c1F)CO
SMILES CACTVS 3.341 OCc1c(F)c(F)c(F)c(F)c1F
SMILES OpenEye OEToolkits 1.5.0 C(c1c(c(c(c(c1F)F)F)F)F)O
Canonical SMILES CACTVS 3.341 OCc1c(F)c(F)c(F)c(F)c1F
Canonical SMILES OpenEye OEToolkits 1.5.0 C(c1c(c(c(c(c1F)F)F)F)F)O

IUPAC InChI

InChI=1S/C7H3F5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2

IUPAC InChI key

PGJYYCIOYBZTPU-UHFFFAOYSA-N
PFB

wwPDB Information

Atom count

16 (13 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

2011-06-04

Status

Released

Obsoleted

Not Assigned



PFB : Atoms of Molecule

Total Number of Atoms: 16
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 0.0 0.231 1.126
2 C2 C C2 N Y N 0 -1.198 0.157 0.438
3 C3 C C3 N Y N 0 -1.2 0.0090 -0.939
4 C4 C C4 N Y N 0 0.0 -0.066 -1.628
5 C5 C C5 N Y N 0 1.199 0.0070 -0.939
6 C6 C C6 N Y N 0 1.199 0.162 0.437
7 C7 C C7 N N N 0 0.0 0.393 2.624
8 F2 F F2 N N N 0 -2.368 0.231 1.111
9 F3 F F3 N N N 0 -2.37 -0.062 -1.61
10 F4 F F4 N N N 0 0.0 -0.21 -2.971
11 F5 F F5 N N N 0 2.369 -0.065 -1.61
12 F6 F F6 N N N 0 2.368 0.233 1.109
13 O1 O O1 N N N 0 0.0 -0.894 3.243
14 H71 H 1H7 N N N 0 -0.889 0.944 2.93
15 H72 H 2H7 N N N 0 0.891 0.943 2.93
16 HO1 H HO1 N N N 0 0.0 -0.745 4.198



PFB : Chemical Bonds

Total Number of Bonds: 16
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C doub 1.38 N Y
2 C1 C6 C C sing 1.38 N Y
3 C1 C7 C C sing 1.51 N N
4 C2 C3 C C sing 1.38 N Y
5 C2 F2 C F sing 1.35 N N
6 C3 C4 C C doub 1.39 N Y
7 C3 F3 C F sing 1.35 N N
8 C4 C5 C C sing 1.38 N Y
9 C4 F4 C F sing 1.35 N N
10 C5 C6 C C doub 1.38 N Y
11 C5 F5 C F sing 1.35 N N
12 C6 F6 C F sing 1.35 N N
13 C7 O1 C O sing 1.43 N N
14 C7 H71 C H sing 1.09 N N
15 C7 H72 C H sing 1.09 N N
16 O1 HO1 O H sing 0.97 N N



PFB : Used in PDB Entries

Total Number of PDB Entries: 16
Ligand Code PDB Entry ID Type Total Distinct
PFB 1hld Open in New Window Bound ligand 2 1
PFB 1mgo Open in New Window Bound ligand 2 1
PFB 3oq6 Open in New Window Bound ligand 2 1
PFB 4dwv Open in New Window Bound ligand 2 1
PFB 4nfh Open in New Window Bound ligand 2 1
PFB 4ng5 Open in New Window Bound ligand 2 1
PFB 5cdg Open in New Window Bound ligand 2 1
PFB 5cds Open in New Window Bound ligand 2 1
PFB 5cdt Open in New Window Bound ligand 2 1
PFB 5kcp Open in New Window Bound ligand 4 1
PFB 5kj1 Open in New Window Bound ligand 2 1
PFB 5kj6 Open in New Window Bound ligand 2 1
PFB 5kjc Open in New Window Bound ligand 2 1
PFB 5kje Open in New Window Bound ligand 2 1
PFB 6o91 Open in New Window Bound ligand 2 1
PFB 6owm Open in New Window Bound ligand 2 1