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- ChemComp-LY7: N-[(2S)-2-(4'-cyanobiphenyl-4-yl)propyl]propane-2-sulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: LY7
NameName: N-[(2S)-2-(4'-cyanobiphenyl-4-yl)propyl]propane-2-sulfonamide

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Chemical information

Composition
Formula: C19H22N2O2S / Number of atoms: 46 / Formula weight: 342.455 / Formal charge: 0
Others

3kgc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LY7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KGC
History
Create componentDec 8, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 3.352CC(C)[S](=O)(=O)NC[CH](C)c1ccc(cc1)c2ccc(cc2)C#N
OpenEye OEToolkits 1.7.0CC(C)S(=O)(=O)NCC(C)c1ccc(cc1)c2ccc(cc2)C#N

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SMILES CANONICAL

CACTVS 3.352CC(C)[S](=O)(=O)NC[C@@H](C)c1ccc(cc1)c2ccc(cc2)C#N
OpenEye OEToolkits 1.7.0C[C@H](CNS(=O)(=O)C(C)C)c1ccc(cc1)c2ccc(cc2)C#N

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InChI

InChI 1.03InChI=1S/C19H22N2O2S/c1-14(2)24(22,23)21-13-15(3)17-8-10-19(11-9-17)18-6-4-16(12-20)5-7-18/h4-11,14-15,21H,13H2,1-3H3/t15-/m1/s1

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InChIKey

InChI 1.03HOQAVGZLYRYHSO-OAHLLOKOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1N-[(2S)-2-[4-(4-cyanophenyl)phenyl]propyl]propane-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-3kgc:
Isolated ligand binding domain dimer of GluA2 ionotropic glutamate receptor in complex with glutamate, LY 404187 and ZK 200775

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