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- ChemComp-S5N: N-((1,4-dimethyl-2-oxo-1,2-dihydroquinolin-6-yl)methyl)benzenesul... -

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Basic information

EntryDatabase: PDB chemical components / ID: S5N
NameName: N-((1,4-dimethyl-2-oxo-1,2-dihydroquinolin-6-yl)methyl)benzenesulfonamide
Synonyms: ~{N}-[(1,4-dimethyl-2-oxidanylidene-quinolin-6-yl)methyl]benzenesulfonamide;

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Chemical information

Composition
Formula: C18H18N2O3S / Number of atoms: 42 / Formula weight: 342.412 / Formal charge: 0
Others

7avw

Type: non-polymer / PDB classification: HETAIN / Three letter code: S5N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AVW
History
Create componentNov 8, 2020
Initial releaseJan 18, 2023
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

CACTVS 3.385CN1C(=O)C=C(C)c2cc(CN[S](=O)(=O)c3ccccc3)ccc12
OpenEye OEToolkits 2.0.7CC1=CC(=O)N(c2c1cc(cc2)CNS(=O)(=O)c3ccccc3)C

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)C=C(C)c2cc(CN[S](=O)(=O)c3ccccc3)ccc12
OpenEye OEToolkits 2.0.7CC1=CC(=O)N(c2c1cc(cc2)CNS(=O)(=O)c3ccccc3)C

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InChI

InChI 1.03InChI=1S/C18H18N2O3S/c1-13-10-18(21)20(2)17-9-8-14(11-16(13)17)12-19-24(22,23)15-6-4-3-5-7-15/h3-11,19H,12H2,1-2H3

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InChIKey

InChI 1.03JYPYWRMUXLPCGO-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7avw:
X-RAY CRYSTAL STRUCTURE OF THE CsPYL1-iSB07-HAB1 TERNARY COMPLEX

PDB-8ay7:
X-RAY CRYSTAL STRUCTURE OF THE CsPYL1(V112L, T135L,F137I, T153I, V168A)-iSB7-HAB1 TERNARY COMPLEX

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