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- ChemComp-SP5: N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]acetamide -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: SP5
NameName: N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]acetamide
Synonyms: N1-AcSpermine

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Chemical information

Composition
Formula: C12H28N4O / Number of atoms: 45 / Formula weight: 244.377 / Formal charge: 0
Others

3cnd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SP5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CND
History
Create componentMar 31, 2008
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C(NCCCNCCCCNCCCN)C
CACTVS 3.341CC(=O)NCCCNCCCCNCCCN
OpenEye OEToolkits 1.5.0CC(=O)NCCCNCCCCNCCCN

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SMILES CANONICAL

CACTVS 3.341CC(=O)NCCCNCCCCNCCCN
OpenEye OEToolkits 1.5.0CC(=O)NCCCNCCCCNCCCN

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InChI

InChI 1.03InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)

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InChIKey

InChI 1.03GUNURVWAJRRUAV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]acetamide
OpenEye OEToolkits 1.5.0N-[3-[4-(3-aminopropylamino)butylamino]propyl]ethanamide

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PDB entries

Showing all 5 items

PDB-3cnd:
Crystal structure of fms1 in complex with N1-AcSpermine

PDB-3q9e:
Crystal structure of H159A APAH complexed with acetylspermine

PDB-5lfo:
Crystal structure of murine N1-acetylpolyamine oxidase in complex with N1-acetylspermine

PDB-5mbx:
Crystal structure of reduced murine N1-acetylpolyamine oxidase in complex with N1-acetylspermine

PDB-6e1x:
Crystal structure of product-bound complex of spermidine/spermine N-acetyltransferase SpeG

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