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- ChemComp-1YV: N-[(2R)-2-(4'-cyanobiphenyl-4-yl)propyl]propane-2-sulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 1YV
NameName: N-[(2R)-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

4lz5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1YV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LZ5
History
Create componentAug 8, 2013
Initial releaseDec 4, 2013
External linksUniChem / ChemSpider / 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 12.01N#Cc2ccc(c1ccc(cc1)C(CNS(=O)(=O)C(C)C)C)cc2
CACTVS 3.385CC(C)[S](=O)(=O)NC[CH](C)c1ccc(cc1)c2ccc(cc2)C#N
OpenEye OEToolkits 1.7.6CC(C)S(=O)(=O)NCC(C)c1ccc(cc1)c2ccc(cc2)C#N

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SMILES CANONICAL

CACTVS 3.385CC(C)[S](=O)(=O)NC[C@H](C)c1ccc(cc1)c2ccc(cc2)C#N
OpenEye OEToolkits 1.7.6C[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-/m0/s1

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InChIKey

InChI 1.03HOQAVGZLYRYHSO-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2R)-2-(4'-cyanobiphenyl-4-yl)propyl]propane-2-sulfonamide
OpenEye OEToolkits 1.7.6N-[(2R)-2-[4-(4-cyanophenyl)phenyl]propyl]propane-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-4lz5:
Crystal structures of GLuR2 ligand-binding-domain in complex with glutamate and positive allosteric modulators

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