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- ChemComp-TF6: 4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-ca... -

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Basic information

EntryDatabase: PDB chemical components / ID: TF6
Status

PIX

Status: Obsoleted / Replaced by: PIX
NameName: 4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid

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Chemical information

Composition
Formula: C19H19F3N2O3 / Number of atoms: 46 / Formula weight: 380.361 / Formal charge: 0
Others

3lj6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TF6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LJ6
History
Create componentJan 29, 2010
Modify descriptorJun 4, 2011
Obsolete componentDec 6, 2012
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

ACDLabs 12.01FC(F)(F)c1ccc(nc1)Oc2cccc(c2)CC3CCN(C(=O)O)CC3
CACTVS 3.370OC(=O)N1CCC(CC1)Cc2cccc(Oc3ccc(cn3)C(F)(F)F)c2
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Oc2ccc(cn2)C(F)(F)F)CC3CCN(CC3)C(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)N1CCC(CC1)Cc2cccc(Oc3ccc(cn3)C(F)(F)F)c2
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Oc2ccc(cn2)C(F)(F)F)CC3CCN(CC3)C(=O)O

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InChI

InChI 1.03InChI=1S/C19H19F3N2O3/c20-19(21,22)15-4-5-17(23-12-15)27-16-3-1-2-14(11-16)10-13-6-8-24(9-7-13)18(25)26/h1-5,11-13H,6-10H2,(H,25,26)

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InChIKey

InChI 1.03KUEKMTNOUPAOBS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid
OpenEye OEToolkits 1.7.64-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methyl]piperidine-1-carboxylic acid

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PDB entries

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