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- ChemComp-HZ4: N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](ethyl)amino}-2-hydrox... -

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Basic information

EntryDatabase: PDB chemical components / ID: HZ4
NameName: N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](ethyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide

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Chemical information

Composition
Formula: C20H26Cl2N2O4S / Number of atoms: 55 / Formula weight: 461.402 / Formal charge: 0
Others

6e7s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HZ4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6E7S
History
Create componentJul 30, 2018
Initial releaseJan 30, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

ACDLabs 12.01c1c(cc(c(c1)Cl)Cl)CCN(CC)CC(O)COc2ccc(cc2)NS(=O)(=O)C
CACTVS 3.385CCN(CCc1ccc(Cl)c(Cl)c1)C[CH](O)COc2ccc(N[S](C)(=O)=O)cc2
OpenEye OEToolkits 2.0.6CCN(CCc1ccc(c(c1)Cl)Cl)CC(COc2ccc(cc2)NS(=O)(=O)C)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C20H26Cl2N2O4S/c1-3-24(11-10-15-4-9-19(21)20(22)12-15)13-17(25)14-28-18-7-5-16(6-8-18)23-29(2,26)27/h4-9,12,17,23,25H,3,10-11,13-14H2,1-2H3/t17-/m0/s1

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InChIKey

InChI 1.03KHLCOSGYTJPDNE-KRWDZBQOSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-6e7s:
Heterodimer of the GluN1b-GluN2B NMDA receptor amino-terminal domains bound to allosteric inhibitor 93-5

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