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- ChemComp-AFW: [3-chloranyl-4-[2-methoxy-5-(trifluoromethyl)phenyl]phenyl]methanamine -

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Basic information

EntryDatabase: PDB chemical components / ID: AFW
NameName: [3-chloranyl-4-[2-methoxy-5-(trifluoromethyl)phenyl]phenyl]methanamine

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Chemical information

Composition
Formula: C15H13ClF3NO / Number of atoms: 34 / Formula weight: 315.718 / Formal charge: 0
Others

5osu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AFW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OSU
History
Create componentAug 18, 2017
Initial releaseSep 5, 2018
External linksUniChem / ChemSpider / 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 3.385COc1ccc(cc1c2ccc(CN)cc2Cl)C(F)(F)F
OpenEye OEToolkits 2.0.6COc1ccc(cc1c2ccc(cc2Cl)CN)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1c2ccc(CN)cc2Cl)C(F)(F)F
OpenEye OEToolkits 2.0.6COc1ccc(cc1c2ccc(cc2Cl)CN)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C15H13ClF3NO/c1-21-14-5-3-10(15(17,18)19)7-12(14)11-4-2-9(8-20)6-13(11)16/h2-7H,8,20H2,1H3

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InChIKey

InChI 1.03VOTNOJWYNLDIBK-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[3-chloranyl-4-[2-methoxy-5-(trifluoromethyl)phenyl]phenyl]methanamine

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PDB entries

Showing all 1 items

PDB-5osu:
The crystal structure of CK2alpha in complex with analogues of compound 1

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