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- ChemComp-A1O: Quinabactin -

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Basic information

EntryDatabase: PDB chemical components / ID: A1O
NameName: Quinabactin
Synonyms: 1-(4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide

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Chemical information

Composition
Formula: C20H24N2O3S / Number of atoms: 50 / Formula weight: 372.481 / Formal charge: 0
Others

4la7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A1O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LA7
History
Create componentJun 28, 2013
Modify synonymsJul 25, 2013
Modify synonymsJul 26, 2013
Modify nameJul 26, 2013
Initial releaseAug 7, 2013
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Nikkaji / PubChem / 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 12.01O=S(=O)(Nc1ccc2c(c1)CCC(=O)N2CCC)Cc3ccc(cc3)C
CACTVS 3.385CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)cc3)ccc12
OpenEye OEToolkits 1.7.6CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(cc3)C

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SMILES CANONICAL

CACTVS 3.385CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)cc3)ccc12
OpenEye OEToolkits 1.7.6CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(cc3)C

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InChI

InChI 1.03InChI=1S/C20H24N2O3S/c1-3-12-22-19-10-9-18(13-17(19)8-11-20(22)23)21-26(24,25)14-16-6-4-15(2)5-7-16/h4-7,9-10,13,21H,3,8,11-12,14H2,1-2H3

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InChIKey

InChI 1.03IVHKSUMLZQXFPR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
OpenEye OEToolkits 1.7.61-(4-methylphenyl)-N-(2-oxidanylidene-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide

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PDB entries

Showing all 3 items

PDB-4la7:
X-ray crystal structure of the PYL2-quinabactin-Hab1 ternary complex

PDB-4lg5:
ABA-mimicking ligand QUINABACTIN in complex with ABA receptor PYL2 and PP2C HAB1

PDB-8aya:
X-RAY CRYSTAL STRUCTURE OF THE CsPYL1-A10-HAB1 TERNARY COMPLEX

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