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- ChemComp-1LJ: 1-[(6-aminopyridin-3-yl)methyl]-3-[4-(phenylsulfonyl)phenyl]urea -

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Basic information

EntryDatabase: PDB chemical components / ID: 1LJ
NameName: 1-[(6-aminopyridin-3-yl)methyl]-3-[4-(phenylsulfonyl)phenyl]urea

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Chemical information

Composition
Formula: C19H18N4O3S / Number of atoms: 45 / Formula weight: 382.436 / Formal charge: 0
Others

4jnm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1LJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JNM
History
Create componentMar 19, 2013
Initial releaseMay 29, 2013
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / SureChEMBL / 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)(c1ccccc1)c2ccc(cc2)NC(=O)NCc3cnc(N)cc3
CACTVS 3.370Nc1ccc(CNC(=O)Nc2ccc(cc2)[S](=O)(=O)c3ccccc3)cn1
OpenEye OEToolkits 1.7.6c1ccc(cc1)S(=O)(=O)c2ccc(cc2)NC(=O)NCc3ccc(nc3)N

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SMILES CANONICAL

CACTVS 3.370Nc1ccc(CNC(=O)Nc2ccc(cc2)[S](=O)(=O)c3ccccc3)cn1
OpenEye OEToolkits 1.7.6c1ccc(cc1)S(=O)(=O)c2ccc(cc2)NC(=O)NCc3ccc(nc3)N

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InChI

InChI 1.03InChI=1S/C19H18N4O3S/c20-18-11-6-14(12-21-18)13-22-19(24)23-15-7-9-17(10-8-15)27(25,26)16-4-2-1-3-5-16/h1-12H,13H2,(H2,20,21)(H2,22,23,24)

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InChIKey

InChI 1.03CYPHXCMPISHSDL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(6-aminopyridin-3-yl)methyl]-3-[4-(phenylsulfonyl)phenyl]urea
OpenEye OEToolkits 1.7.61-[(6-azanylpyridin-3-yl)methyl]-3-[4-(phenylsulfonyl)phenyl]urea

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PDB entries

Showing all 1 items

PDB-4jnm:
Discovery of Potent and Efficacious Urea-containing Nicotinamide Phosphoribosyltransferase (NAMPT) Inhibitors with Reduced CYP2C9 Inhibition Properties

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