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- ChemComp-A7S: 1-(3-fluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroq... -

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Basic information

EntryDatabase: PDB chemical components / ID: A7S
NameName: 1-(3-fluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
Synonyms: AMF1beta

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Chemical information

Composition
Formula: C20H23FN2O3S / Number of atoms: 50 / Formula weight: 390.472 / Formal charge: 0
Others

5vro

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A7S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VRO
History
Create componentJul 10, 2017
Initial releaseNov 15, 2017
Modify synonymsJun 5, 2020
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(cc(F)c(C)cc1)CS(Nc3cc2CCC(N(CCC)c2cc3)=O)(=O)=O
CACTVS 3.385CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)c(F)c3)ccc12
OpenEye OEToolkits 2.0.6CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(c(c3)F)C

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SMILES CANONICAL

CACTVS 3.385CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)c(F)c3)ccc12
OpenEye OEToolkits 2.0.6CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(c(c3)F)C

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InChI

InChI 1.03InChI=1S/C20H23FN2O3S/c1-3-10-23-19-8-7-17(12-16(19)6-9-20(23)24)22-27(25,26)13-15-5-4-14(2)18(21)11-15/h4-5,7-8,11-12,22H,3,6,9-10,13H2,1-2H3

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InChIKey

InChI 1.03FXANTWUOZJIPKO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(3-fluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
OpenEye OEToolkits 2.0.61-(3-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-5vro:
ABA-mimicking ligand AMF1beta in complex with ABA receptor PYL2 and PP2C HAB1

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