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- ChemComp-B11: N-[3-(4-FLUOROPHENOXY)PHENYL]-4-[(2-HYDROXYBENZYL)AMINO]PIPERIDIN... -

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Basic information

EntryDatabase: PDB chemical components / ID: B11
NameName: N-[3-(4-fluorophenoxy)phenyl]-4-[(2-hydroxybenzyl)amino]piperidine-1-sulfonamide
Synonyms: 4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY)PHENYL)PIPERIDINE-1-SULFONAMIDE

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Chemical information

Composition
Formula: C24H26FN3O4S / Number of atoms: 59 / Formula weight: 471.544 / Formal charge: 0
Others

1zz2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B11 / Model coordinates PDB-ID: 1ZZ2
History
Create componentJun 27, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / DrugBank / PubChem / 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 10.04O=S(=O)(Nc2cccc(Oc1ccc(F)cc1)c2)N4CCC(NCc3ccccc3O)CC4
CACTVS 3.341Oc1ccccc1CNC2CCN(CC2)[S](=O)(=O)Nc3cccc(Oc4ccc(F)cc4)c3
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CNC2CCN(CC2)S(=O)(=O)Nc3cccc(c3)Oc4ccc(cc4)F)O

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SMILES CANONICAL

CACTVS 3.341Oc1ccccc1CNC2CCN(CC2)[S](=O)(=O)Nc3cccc(Oc4ccc(F)cc4)c3
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CNC2CCN(CC2)S(=O)(=O)Nc3cccc(c3)Oc4ccc(cc4)F)O

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InChI

InChI 1.03InChI=1S/C24H26FN3O4S/c25-19-8-10-22(11-9-19)32-23-6-3-5-21(16-23)27-33(30,31)28-14-12-20(13-15-28)26-17-18-4-1-2-7-24(18)29/h1-11,16,20,26-27,29H,12-15,17H2

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InChIKey

InChI 1.03JHHBGNIRSUTQAS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[3-(4-fluorophenoxy)phenyl]-4-[(2-hydroxybenzyl)amino]piperidine-1-sulfonamide
OpenEye OEToolkits 1.5.0N-[3-(4-fluorophenoxy)phenyl]-4-[(2-hydroxyphenyl)methylamino]piperidine-1-sulfonamide

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PDB entries

Showing all 1 items

PDB-1zz2:
Two Classes of p38alpha MAP Kinase Inhibitors Having a Common Diphenylether Core but Exhibiting Divergent Binding Modes

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