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- ChemComp-HX7: N-{4-[(2S)-3-{butyl[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxyp... -

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Basic information

EntryDatabase: PDB chemical components / ID: HX7
NameName: N-{4-[(2S)-3-{butyl[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide

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Chemical information

Composition
Formula: C22H30Cl2N2O4S / Number of atoms: 61 / Formula weight: 489.456 / Formal charge: 0
Others

6e7u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HX7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6E7U
History
Create componentJul 30, 2018
Initial releaseJan 30, 2019
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 12.01CS(=O)(=O)Nc1ccc(cc1)OCC(O)CN(CCCC)CCc2cc(Cl)c(Cl)cc2
CACTVS 3.385CCCCN(CCc1ccc(Cl)c(Cl)c1)C[CH](O)COc2ccc(N[S](C)(=O)=O)cc2
OpenEye OEToolkits 2.0.6CCCCN(CCc1ccc(c(c1)Cl)Cl)CC(COc2ccc(cc2)NS(=O)(=O)C)O

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SMILES CANONICAL

CACTVS 3.385CCCCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc2ccc(N[S](C)(=O)=O)cc2
OpenEye OEToolkits 2.0.6CCCCN(CCc1ccc(c(c1)Cl)Cl)C[C@@H](COc2ccc(cc2)NS(=O)(=O)C)O

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InChI

InChI 1.03InChI=1S/C22H30Cl2N2O4S/c1-3-4-12-26(13-11-17-5-10-21(23)22(24)14-17)15-19(27)16-30-20-8-6-18(7-9-20)25-31(2,28)29/h5-10,14,19,25,27H,3-4,11-13,15-16H2,1-2H3/t19-/m0/s1

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InChIKey

InChI 1.03NHYMWKHINJIWJL-IBGZPJMESA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[(2S)-3-{butyl[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
OpenEye OEToolkits 2.0.6~{N}-[4-[(2~{S})-3-[butyl-[2-(3,4-dichlorophenyl)ethyl]amino]-2-oxidanyl-propoxy]phenyl]methanesulfonamide

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PDB entries

Showing all 1 items

PDB-6e7u:
Heterodimer of the GluN1b-GluN2B NMDA receptor amino-terminal domains bound to allosteric inhibitor 93-31

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