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- ChemComp-SP7: N-{(1S)-3-[(4-aminobutyl)amino]-1-methylpropyl}acetamide -

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Basic information

EntryDatabase: PDB chemical components / ID: SP7
NameName: N-{(1S)-3-[(4-aminobutyl)amino]-1-methylpropyl}acetamide
Synonyms: S-N1-AcMeSpermidine

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Chemical information

Composition
Formula: C10H23N3O / Number of atoms: 37 / Formula weight: 201.309 / Formal charge: 0
Others

3cnp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SP7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CNP
History
Create componentMar 31, 2008
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Nikkaji / PubChem / PubChem_TPharma / 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(NC(CCNCCCCN)C)C
CACTVS 3.341C[CH](CCNCCCCN)NC(C)=O
OpenEye OEToolkits 1.5.0CC(CCNCCCCN)NC(=O)C

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SMILES CANONICAL

CACTVS 3.341C[C@@H](CCNCCCCN)NC(C)=O
OpenEye OEToolkits 1.5.0C[C@@H](CCNCCCCN)NC(=O)C

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InChI

InChI 1.03InChI=1S/C10H23N3O/c1-9(13-10(2)14)5-8-12-7-4-3-6-11/h9,12H,3-8,11H2,1-2H3,(H,13,14)/t9-/m0/s1

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InChIKey

InChI 1.03NCHUZACAGJBRLA-VIFPVBQESA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{(1S)-3-[(4-aminobutyl)amino]-1-methylpropyl}acetamide
OpenEye OEToolkits 1.5.0N-[(2S)-4-(4-aminobutylamino)butan-2-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-3cnp:
Crystal structure of fms1 in complex with S-N1-AcMeSpermidine

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