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- ChemComp-5YD: 4-[[(4-fluorophenyl)sulfonylamino]methyl]-~{N}-(pyridin-3-ylmethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5YD
NameName: 4-[[(4-fluorophenyl)sulfonylamino]methyl]-~{N}-(pyridin-3-ylmethyl)benzamide

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Chemical information

Composition
Formula: C20H18FN3O3S / Number of atoms: 46 / Formula weight: 399.439 / Formal charge: 0
Others

5h8n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5YD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5H8N
History
Create componentJan 5, 2016
Initial releaseFeb 24, 2016
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 3.385Fc1ccc(cc1)[S](=O)(=O)NCc2ccc(cc2)C(=O)NCc3cccnc3
OpenEye OEToolkits 2.0.4c1cc(cnc1)CNC(=O)c2ccc(cc2)CNS(=O)(=O)c3ccc(cc3)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(cc1)[S](=O)(=O)NCc2ccc(cc2)C(=O)NCc3cccnc3
OpenEye OEToolkits 2.0.4c1cc(cnc1)CNC(=O)c2ccc(cc2)CNS(=O)(=O)c3ccc(cc3)F

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InChI

InChI 1.03InChI=1S/C20H18FN3O3S/c21-18-7-9-19(10-8-18)28(26,27)24-14-15-3-5-17(6-4-15)20(25)23-13-16-2-1-11-22-12-16/h1-12,24H,13-14H2,(H,23,25)

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InChIKey

InChI 1.03XVMFFIALWXXWPW-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.44-[[(4-fluorophenyl)sulfonylamino]methyl]-~{N}-(pyridin-3-ylmethyl)benzamide

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PDB entries

Showing all 1 items

PDB-5h8n:
Structure of the human GluN1/GluN2A LBD in complex with NAM

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