Chemical Components in the PDB

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14O : Summary

Code

14O

One-letter code

X

Molecule name

5-fluoro-1H-indole

Systematic names

ProgramVersionName
ACDLabs 10.04 5-fluoro-1H-indole
OpenEye OEToolkits 1.5.0 5-fluoro-1H-indole

Formula

C8 H6 F N

Formal charge

0

Molecular weight

135.138 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1cc2c(cc1)ncc2
SMILES CACTVS 3.341 Fc1ccc2[nH]ccc2c1
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc[nH]2)cc1F
Canonical SMILES CACTVS 3.341 Fc1ccc2[nH]ccc2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc[nH]2)cc1F

IUPAC InChI

InChI=1S/C8H6FN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H

IUPAC InChI key

ODFFPRGJZRXNHZ-UHFFFAOYSA-N
14O

wwPDB Information

Atom count

16 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-01-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



14O : 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 0.18 1.633 -0.001
2 C2 C C2 N Y N 0 1.488 1.203 0.0
3 C3 C C3 N Y N 0 1.788 -0.154 0.0
4 C4 C C4 N Y N 0 0.777 -1.09 0.0
5 C5 C C5 N Y N 0 -0.555 -0.669 -0.001
6 C6 C C6 N Y N 0 -0.856 0.705 -0.002
7 C8 C C8 N Y N 0 -2.799 -0.425 -0.001
8 C9 C C9 N Y N 0 -1.843 -1.366 0.0
9 F10 F F10 N N N 0 3.077 -0.558 0.001
10 N7 N N7 N Y N 0 -2.23 0.819 0.002
11 H1 H H1 N N N 0 -0.042 2.69 0.002
12 H2 H H2 N N N 0 2.289 1.928 0.0
13 H4 H H4 N N N 0 1.013 -2.144 0.0
14 H8 H H8 N N N 0 -3.862 -0.62 0.001
15 H9 H H9 N N N 0 -1.994 -2.436 0.0
16 HN7 H HN7 N N N 0 -2.72 1.656 0.006



14O : Chemical Bonds

Total Number of Bonds: 17
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C2 C1 C C doub 1.38 N Y
2 C1 C6 C C sing 1.39 N Y
3 C1 H1 C H sing 1.08 N N
4 C3 C2 C C sing 1.39 N Y
5 C2 H2 C H sing 1.08 N N
6 F10 C3 F C sing 1.35 N N
7 C3 C4 C C doub 1.38 N Y
8 C4 C5 C C sing 1.4 N Y
9 C4 H4 C H sing 1.08 N N
10 C5 C9 C C sing 1.46 N Y
11 C5 C6 C C doub 1.41 N Y
12 C6 N7 C N sing 1.38 N Y
13 C9 C8 C C doub 1.34 N Y
14 C8 N7 C N sing 1.37 N Y
15 C8 H8 C H sing 1.08 N N
16 C9 H9 C H sing 1.08 N N
17 N7 HN7 N H sing 0.97 N N



14O : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
14O 3fuf Open in New Window Bound ligand 1 1
14O 5ixe Open in New Window Bound ligand 2 1