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- ChemComp-9J7: 1-(2,3-difluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9J7
NameName: 1-(2,3-difluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
Synonyms: AMF2alpha

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Chemical information

Composition
Formula: C20H22F2N2O3S / Number of atoms: 50 / Formula weight: 408.462 / Formal charge: 0
Others

5vs5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9J7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VS5
History
Create componentMay 15, 2017
Initial releaseNov 15, 2017
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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 12.01c1(c(c(F)c(C)cc1)F)CS(Nc3cc2CCC(N(CCC)c2cc3)=O)(=O)=O
CACTVS 3.385CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)c(F)c3F)ccc12
OpenEye OEToolkits 2.0.6CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(c(c3F)F)C

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SMILES CANONICAL

CACTVS 3.385CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)c(F)c3F)ccc12
OpenEye OEToolkits 2.0.6CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(c(c3F)F)C

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InChI

InChI 1.03InChI=1S/C20H22F2N2O3S/c1-3-10-24-17-8-7-16(11-14(17)6-9-18(24)25)23-28(26,27)12-15-5-4-13(2)19(21)20(15)22/h4-5,7-8,11,23H,3,6,9-10,12H2,1-2H3

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InChIKey

InChI 1.03ALRQVTHBKYJOCS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(2,3-difluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
OpenEye OEToolkits 2.0.61-[2,3-bis(fluoranyl)-4-methyl-phenyl]-~{N}-(2-oxidanylidene-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide

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PDB entries

Showing all 1 items

PDB-5vs5:
ABA-mimicking ligand AMF2alpha in complex with ABA receptor PYL2 and PP2C HAB1

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