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- ChemComp-A2O: N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-phenylmethan... -

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Basic information

EntryDatabase: PDB chemical components / ID: A2O
NameName: N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-phenylmethanesulfonamide

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Chemical information

Composition
Formula: C19H22N2O3S / Number of atoms: 47 / Formula weight: 358.455 / Formal charge: 0
Others

4lga

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A2O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LGA
History
Create componentJun 28, 2013
Initial releaseAug 14, 2013
External linksUniChem / ChemSpider / 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)(Nc1ccc2c(c1)CCC(=O)N2CCC)Cc3ccccc3
CACTVS 3.385CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccccc3)ccc12
OpenEye OEToolkits 1.7.6CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccccc3

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SMILES CANONICAL

CACTVS 3.385CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccccc3)ccc12
OpenEye OEToolkits 1.7.6CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccccc3

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InChI

InChI 1.03InChI=1S/C19H22N2O3S/c1-2-12-21-18-10-9-17(13-16(18)8-11-19(21)22)20-25(23,24)14-15-6-4-3-5-7-15/h3-7,9-10,13,20H,2,8,11-12,14H2,1H3

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InChIKey

InChI 1.03WJJPXAGBDPXKEP-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4lga:
ABA-mimicking ligand N-(2-OXO-1-PROPYL-1,2,3,4-TETRAHYDROQUINOLIN-6-YL)-1-PHENYLMETHANESULFONAMIDE in complex with ABA receptor PYL2 and PP2C HAB1

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