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- ChemComp-1AN: 2-FLUOROANILINE -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 1AN
NameName: 2-fluoroaniline

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Chemical information

Composition
Formula: C6H6FN / Number of atoms: 14 / Formula weight: 111.117 / Formal charge: 0
Others

1lgw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1AN / Model coordinates PDB-ID: 1LGW
History
Create componentApr 18, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / KEGG_Ligand / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341Nc1ccccc1F
OpenEye OEToolkits 1.5.0c1ccc(c(c1)N)F

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InChI

InChI 1.03InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2

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InChIKey

InChI 1.03FTZQXOJYPFINKJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-fluoroaniline
OpenEye OEToolkits 1.5.02-fluoroaniline

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PDB entries

Showing all 1 items

PDB-1lgw:
T4 Lysozyme Mutant L99A/M102Q Bound by 2-fluoroaniline

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