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- ChemComp-SPW: N,N'-BIS(3-AMMONIOPROPYL)BUTANE-1,4-DIAMINIUM -

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Basic information

EntryDatabase: PDB chemical components / ID: SPW
NameName: N,N'-bis(3-ammoniopropyl)butane-1,4-diaminium / Synonyms: SPERMINE (FULLY DEUTERATED FORM)

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Chemical information

Composition
Formula: C10H20N4 / Number of atoms: 44 / Formula weight: 216.434 / Formal charge: 4
Others

1v9g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SPW / Model coordinates PDB-ID: 1V9G / Ambiguous flag: Yes
History
Create componentFeb 13, 2004
Modify nameJun 7, 2011
Modify descriptorJun 7, 2011
Modify identifierJun 7, 2011
Modify nameJun 8, 2011
Modify descriptorJun 8, 2011
Modify identifierJun 8, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / 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 12.01[2H][N+]([2H])(CCC[N+]([2H])([2H])[2H])CCCC[N+]([2H])([2H])CCC[N+]([2H])([2H])[2H]
CACTVS 3.370[N+](CCC[N+](CCCC[N+](CCC[N+]([2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])([2H])[2H]
OpenEye OEToolkits 1.7.2[2H][N+]([2H])([2H])CCC[N+]([2H])([2H])CCCC[N+]([2H])([2H])CCC[N+]([2H])([2H])[2H]

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SMILES CANONICAL

CACTVS 3.370[N+](CCC[N+](CCCC[N+](CCC[N+]([2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])([2H])[2H]
OpenEye OEToolkits 1.7.2[2H][N+]([2H])([2H])CCC[N+]([2H])([2H])CCCC[N+]([2H])([2H])CCC[N+]([2H])([2H])[2H]

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InChI

InChI 1.03InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2/p+4/i/hD10

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InChIKey

InChI 1.03PFNFFQXMRSDOHW-NLAGYVBISA-R

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SYSTEMATIC NAME

ACDLabs 12.01N,N'-bis[3-(~2~H_3_)ammoniopropyl]butane-1,4-(~2~H_4_)diaminium
OpenEye OEToolkits 1.7.2trideuterio-[3-[dideuterio-[4-[dideuterio-[3-(trideuterioazaniumyl)propyl]azaniumyl]butyl]azaniumyl]propyl]azanium

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PDB entries

Showing all 1 items

PDB-1v9g:
Neutron Crystallographic analysis of the Z-DNA hexamer CGCGCG

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