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- ChemComp-BHY: N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dimethanesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: BHY
NameName: N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dimethanesulfonamide
Synonyms: (R,R)-N,N-(2,2'-(biphenyl-4-4'-diyl)bis(propane-2,1-diyl))dimethanesulfonamide

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Chemical information

Composition
Formula: C20H28N2O4S2 / Number of atoms: 56 / Formula weight: 424.577 / Formal charge: 0
Others

3bbr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BHY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BBR
History
Create componentNov 12, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / DrugBank / PubChem / 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 10.04O=S(=O)(NCC(c2ccc(c1ccc(cc1)C(CNS(=O)(=O)C)C)cc2)C)C
CACTVS 3.341C[CH](CN[S](C)(=O)=O)c1ccc(cc1)c2ccc(cc2)[CH](C)CN[S](C)(=O)=O
OpenEye OEToolkits 1.5.0CC(CNS(=O)(=O)C)c1ccc(cc1)c2ccc(cc2)C(C)CNS(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.341C[C@@H](CN[S](C)(=O)=O)c1ccc(cc1)c2ccc(cc2)[C@@H](C)CN[S](C)(=O)=O
OpenEye OEToolkits 1.5.0C[C@@H](CNS(=O)(=O)C)c1ccc(cc1)c2ccc(cc2)[C@@H](C)CNS(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C20H28N2O4S2/c1-15(13-21-27(3,23)24)17-5-9-19(10-6-17)20-11-7-18(8-12-20)16(2)14-22-28(4,25)26/h5-12,15-16,21-22H,13-14H2,1-4H3/t15-,16-/m0/s1

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InChIKey

InChI 1.03ZESUARCHWPARIF-HOTGVXAUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dimethanesulfonamide
OpenEye OEToolkits 1.5.0N-[(2R)-2-[4-[4-[(2R)-1-(methylsulfonylamino)propan-2-yl]phenyl]phenyl]propyl]methanesulfonamide

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PDB entries

Showing all 1 items

PDB-3bbr:
Crystal structure of the iGluR2 ligand binding core (S1S2J-N775S) in complex with a dimeric positive modulator as well as glutamate at 2.25 A resolution

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