Chemical Components in the PDB

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1AN : Summary

Code

1AN

One-letter code

X

Molecule name

2-FLUOROANILINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-fluoroaniline
OpenEye OEToolkits 1.5.0 2-fluoroaniline

Formula

C6 H6 F N

Formal charge

0

Molecular weight

111.117 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1ccccc1N
SMILES CACTVS 3.341 Nc1ccccc1F
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)N)F
Canonical SMILES CACTVS 3.341 Nc1ccccc1F
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)N)F

IUPAC InChI

InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2

IUPAC InChI key

FTZQXOJYPFINKJ-UHFFFAOYSA-N
1AN

wwPDB Information

Atom count

14 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-04-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned