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- ChemComp-1W7: N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-1-(4-methylphe... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1W7
NameName: N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide

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Chemical information

Composition
Formula: C18H20N2O3S / Number of atoms: 44 / Formula weight: 344.428 / Formal charge: 0
Others

4lgb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1W7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LGB
History
Create componentJun 28, 2013
Initial releaseAug 14, 2013
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

ACDLabs 12.01O=S(=O)(Nc1ccc2c(c1)CCC(=O)N2C)Cc3ccc(cc3)C
CACTVS 3.385CN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)cc3)ccc12
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)CS(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3C

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)cc3)ccc12
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)CS(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3C

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InChI

InChI 1.03InChI=1S/C18H20N2O3S/c1-13-3-5-14(6-4-13)12-24(22,23)19-16-8-9-17-15(11-16)7-10-18(21)20(17)2/h3-6,8-9,11,19H,7,10,12H2,1-2H3

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InChIKey

InChI 1.03JKRLUDGFPXLBQG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide
OpenEye OEToolkits 1.7.6N-(1-methyl-2-oxidanylidene-3,4-dihydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide

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PDB entries

Showing all 1 items

PDB-4lgb:
ABA-mimicking ligand N-(1-METHYL-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-6-YL)-1-(4-METHYLPHENYL)METHANESULFONAMIDE in complex with ABA receptor PYL2 and PP2C HAB1

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