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- ChemComp-HXM: N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](propan-2-yl)amino}-2-... -

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Basic information

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

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Chemical information

Composition
Formula: C21H28Cl2N2O4S / Number of atoms: 58 / Formula weight: 475.429 / Formal charge: 0
Others

6e7w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HXM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6E7W
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 12.01C(C)(N(CC(COc1ccc(cc1)NS(C)(=O)=O)O)CCc2cc(c(cc2)Cl)Cl)C
CACTVS 3.385CC(C)N(CCc1ccc(Cl)c(Cl)c1)C[CH](O)COc2ccc(N[S](C)(=O)=O)cc2
OpenEye OEToolkits 2.0.6CC(C)N(CCc1ccc(c(c1)Cl)Cl)CC(COc2ccc(cc2)NS(=O)(=O)C)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C21H28Cl2N2O4S/c1-15(2)25(11-10-16-4-9-20(22)21(23)12-16)13-18(26)14-29-19-7-5-17(6-8-19)24-30(3,27)28/h4-9,12,15,18,24,26H,10-11,13-14H2,1-3H3/t18-/m0/s1

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InChIKey

InChI 1.03WOHKJBQMRNLVHV-SFHVURJKSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-6e7w:
Heterodimer of the GluN1b-GluN2B NMDA receptor amino-terminal domains bound to allosteric inhibitor 93-115

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