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- ChemComp-JJB: N-(benzylsulfonyl)-4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino... -

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Basic information

EntryDatabase: PDB chemical components / ID: JJB
NameName: N-(benzylsulfonyl)-4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)benzamide

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Chemical information

Composition
Formula: C29H28N4O5S / Number of atoms: 67 / Formula weight: 544.621 / Formal charge: 0
Others

4yt1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JJB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YT1
History
Create componentMar 25, 2015
Initial releaseMar 2, 2016
External linksUniChem / ChemSpider / ChEMBL / 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 12.01O=S(=O)(NC(c3cc(CNC(c1ccc(cc1)c2ncccn2)=O)c(OCCC)cc3)=O)Cc4ccccc4
CACTVS 3.385CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C(=O)N[S](=O)(=O)Cc4ccccc4
OpenEye OEToolkits 1.9.2CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C(=O)NS(=O)(=O)Cc4ccccc4

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SMILES CANONICAL

CACTVS 3.385CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C(=O)N[S](=O)(=O)Cc4ccccc4
OpenEye OEToolkits 1.9.2CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C(=O)NS(=O)(=O)Cc4ccccc4

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InChI

InChI 1.03InChI=1S/C29H28N4O5S/c1-2-17-38-26-14-13-24(29(35)33-39(36,37)20-21-7-4-3-5-8-21)18-25(26)19-32-28(34)23-11-9-22(10-12-23)27-30-15-6-16-31-27/h3-16,18H,2,17,19-20H2,1H3,(H,32,34)(H,33,35)

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InChIKey

InChI 1.03JNDTXHSMALXHGN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(benzylsulfonyl)-4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)benzamide
OpenEye OEToolkits 1.9.2N-(phenylmethyl)sulfonyl-4-propoxy-3-[[(4-pyrimidin-2-ylphenyl)carbonylamino]methyl]benzamide

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PDB entries

Showing all 1 items

PDB-4yt1:
Human PPAR Gamma Ligand Binding Domain in complex with a Gammma Selective Synthetic Partial Agonist MEKT76

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