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- ChemComp-L6V: N-{[(4-cyanophenyl)methyl]sulfonyl}-1-(thiophen-3-yl)cyclohexane-... -

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Basic information

EntryDatabase: PDB chemical components / ID: L6V
NameName: N-{[(4-cyanophenyl)methyl]sulfonyl}-1-(thiophen-3-yl)cyclohexane-1-carboxamide

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Chemical information

Composition
Formula: C19H20N2O3S2 / Number of atoms: 46 / Formula weight: 388.504 / Formal charge: 0
Others

6nwb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L6V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NWB
History
Create componentFeb 7, 2019
Initial releaseFeb 12, 2020
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

ACDLabs 12.01c1cc(ccc1CS(NC(C2(CCCCC2)c3ccsc3)=O)(=O)=O)C#N
CACTVS 3.385O=C(N[S](=O)(=O)Cc1ccc(cc1)C#N)C2(CCCCC2)c3cscc3
OpenEye OEToolkits 2.0.7c1cc(ccc1CS(=O)(=O)NC(=O)C2(CCCCC2)c3ccsc3)C#N

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SMILES CANONICAL

CACTVS 3.385O=C(N[S](=O)(=O)Cc1ccc(cc1)C#N)C2(CCCCC2)c3cscc3
OpenEye OEToolkits 2.0.7c1cc(ccc1CS(=O)(=O)NC(=O)C2(CCCCC2)c3ccsc3)C#N

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InChI

InChI 1.03InChI=1S/C19H20N2O3S2/c20-12-15-4-6-16(7-5-15)14-26(23,24)21-18(22)19(9-2-1-3-10-19)17-8-11-25-13-17/h4-8,11,13H,1-3,9-10,14H2,(H,21,22)

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InChIKey

InChI 1.03KAEXAGMLFGNNER-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[(4-cyanophenyl)methyl]sulfonyl}-1-(thiophen-3-yl)cyclohexane-1-carboxamide
OpenEye OEToolkits 2.0.7~{N}-[(4-cyanophenyl)methylsulfonyl]-1-thiophen-3-yl-cyclohexane-1-carboxamide

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PDB entries

Showing all 1 items

PDB-6nwb:
PYL10 bound to the selective agonist hexabactin

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