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- ChemComp-8SO: N-[(2R)-2-[4-[4-[2-(methylsulfonylamino)ethyl]phenyl]phenyl]propy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8SO
NameName: N-[(2R)-2-[4-[4-[2-(methylsulfonylamino)ethyl]phenyl]phenyl]propyl]propane-2-sulfonamide

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Chemical information

Composition
Formula: C21H30N2O4S2 / Number of atoms: 59 / Formula weight: 438.604 / Formal charge: 0
Others

5ybg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8SO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YBG
History
Create componentSep 11, 2017
Initial releaseJan 17, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / CompTox / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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

CACTVS 3.385CC(C)[S](=O)(=O)NC[CH](C)c1ccc(cc1)c2ccc(CCN[S](C)(=O)=O)cc2
OpenEye OEToolkits 2.0.6CC(C)S(=O)(=O)NCC(C)c1ccc(cc1)c2ccc(cc2)CCNS(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385CC(C)[S](=O)(=O)NC[C@H](C)c1ccc(cc1)c2ccc(CCN[S](C)(=O)=O)cc2
OpenEye OEToolkits 2.0.6C[C@@H](CNS(=O)(=O)C(C)C)c1ccc(cc1)c2ccc(cc2)CCNS(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C21H30N2O4S2/c1-16(2)29(26,27)23-15-17(3)19-9-11-21(12-10-19)20-7-5-18(6-8-20)13-14-22-28(4,24)25/h5-12,16-17,22-23H,13-15H2,1-4H3/t17-/m0/s1

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InChIKey

InChI 1.03ULRDYYKSPCRXAJ-KRWDZBQOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[(2~{R})-2-[4-[4-[2-(methylsulfonylamino)ethyl]phenyl]phenyl]propyl]propane-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-5ybg:
Crystal structure of the GluA2o LBD in complex with glutamate and LY451395

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