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- ChemComp-GMN: 2,2',2"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM] -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: GMN
NameName: 2,2',2"-[1,2,3-benzene-triyltris(oxy)]tris[N,N,N-triethylethanaminium]
Synonyms: GALLAMINE

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Chemical information

Composition
Formula: C30H60N3O3 / Number of atoms: 96 / Formula weight: 510.816 / Formal charge: 3
Others

1n5m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GMN / Model coordinates PDB-ID: 1N5M
History
Create componentDec 11, 2002
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / CompTox / GtoPharmacology / HMDB / Nikkaji / PubChem / 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 10.04O(c1c(OCC[N+](CC)(CC)CC)cccc1OCC[N+](CC)(CC)CC)CC[N+](CC)(CC)CC
CACTVS 3.341CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC
OpenEye OEToolkits 1.5.0CC[N+](CC)(CC)CCOc1cccc(c1OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC

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SMILES CANONICAL

CACTVS 3.341CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC
OpenEye OEToolkits 1.5.0CC[N+](CC)(CC)CCOc1cccc(c1OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC

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InChI

InChI 1.03InChI=1S/C30H60N3O3/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9/h19-21H,10-18,22-27H2,1-9H3/q+3

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InChIKey

InChI 1.03OZLPUNFFCJDMJD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042,2',2''-[benzene-1,2,3-triyltris(oxy)]tris(N,N,N-triethylethanaminium)
OpenEye OEToolkits 1.5.02-[2,6-bis(2-triethylazaniumylethoxy)phenoxy]ethyl-triethyl-azanium

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PDB entries

Showing all 1 items

PDB-1n5m:
Crystal structure of the mouse acetylcholinesterase-gallamine complex

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