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- ChemComp-AWE: [3-chloranyl-4-(3-fluorophenyl)phenyl]methanamine -

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Basic information

EntryDatabase: PDB chemical components / ID: AWE
NameName: [3-chloranyl-4-(3-fluorophenyl)phenyl]methanamine

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Chemical information

Composition
Formula: C13H11ClFN / Number of atoms: 27 / Formula weight: 235.685 / Formal charge: 0
Others

5oul

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AWE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OUL
History
Create componentAug 24, 2017
Initial releaseFeb 28, 2018
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385NCc1ccc(c(Cl)c1)c2cccc(F)c2
OpenEye OEToolkits 2.0.6c1cc(cc(c1)F)c2ccc(cc2Cl)CN

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SMILES CANONICAL

CACTVS 3.385NCc1ccc(c(Cl)c1)c2cccc(F)c2
OpenEye OEToolkits 2.0.6c1cc(cc(c1)F)c2ccc(cc2Cl)CN

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InChI

InChI 1.03InChI=1S/C13H11ClFN/c14-13-6-9(8-16)4-5-12(13)10-2-1-3-11(15)7-10/h1-7H,8,16H2

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InChIKey

InChI 1.03DORNYDQOJKCYQY-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[3-chloranyl-4-(3-fluorophenyl)phenyl]methanamine

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PDB entries

Showing all 1 items

PDB-5oul:
The crystal structure of CK2alpha in complex with compound 9

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