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- ChemComp-3G4: 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3G4
NameName: 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide

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Chemical information

Composition
Formula: C18H22ClN3O3S / Number of atoms: 48 / Formula weight: 395.904 / Formal charge: 0
Others

3g49

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3G4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3G49
History
Create componentFeb 10, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / 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)(Nc1nc(ccc1)CC(=O)N(CC)CC)c2cccc(Cl)c2C
CACTVS 3.341CCN(CC)C(=O)Cc1cccc(N[S](=O)(=O)c2cccc(Cl)c2C)n1
OpenEye OEToolkits 1.5.0CCN(CC)C(=O)Cc1cccc(n1)NS(=O)(=O)c2cccc(c2C)Cl

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SMILES CANONICAL

CACTVS 3.341CCN(CC)C(=O)Cc1cccc(N[S](=O)(=O)c2cccc(Cl)c2C)n1
OpenEye OEToolkits 1.5.0CCN(CC)C(=O)Cc1cccc(n1)NS(=O)(=O)c2cccc(c2C)Cl

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InChI

InChI 1.03InChI=1S/C18H22ClN3O3S/c1-4-22(5-2)18(23)12-14-8-6-11-17(20-14)21-26(24,25)16-10-7-9-15(19)13(16)3/h6-11H,4-5,12H2,1-3H3,(H,20,21)

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InChIKey

InChI 1.03JNWQLOFSMUGRNY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide
OpenEye OEToolkits 1.5.02-[6-[(3-chloro-2-methyl-phenyl)sulfonylamino]pyridin-2-yl]-N,N-diethyl-ethanamide

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PDB entries

Showing all 1 items

PDB-3g49:
N-(Pyridin-2-yl) Arylsulfonamide Inhibitors of 11b-Hydroxysteroid Dehydrogenase Type 1: Discovery of PF-915275

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