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- ChemComp-TER: N-(3-AMINO-PROPYL)-N-(5-AMINOPROPYL)-1,4-DIAMINOBUTANE -

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Basic information

EntryDatabase: PDB chemical components / ID: TER
NameName: N-(3-amino-propyl)-N-(5-aminopropyl)-1,4-diaminobutane
Synonyms: THERMOSPERMINE; PA(334)

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Chemical information

Composition
Formula: C10H26N4 / Number of atoms: 40 / Formula weight: 202.34 / Formal charge: 0
Others

336d

Type: NON-POLYMER / PDB classification: HETAI / Three letter code: TER / Model coordinates PDB-ID: 336D
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / CompTox / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / 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 10.04N(CCCCN)CCCNCCCN
CACTVS 3.341NCCCCNCCCNCCCN
OpenEye OEToolkits 1.5.0C(CCNCCCNCCCN)CN

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SMILES CANONICAL

CACTVS 3.341NCCCCNCCCNCCCN
OpenEye OEToolkits 1.5.0C(CCNCCCNCCCN)CN

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InChI

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

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InChIKey

InChI 1.03DODDBCGMRAFLEB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{3-[(3-aminopropyl)amino]propyl}butane-1,4-diamine
OpenEye OEToolkits 1.5.0N-[3-(3-aminopropylamino)propyl]butane-1,4-diamine

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PDB entries

Showing all 3 items

PDB-336d:
INTERACTION BETWEEN LEFT-HANDED Z-DNA AND POLYAMINE-3 THE CRYSTAL STRUCTURE OF THE D(CG)3 AND THERMOSPERMINE COMPLEX

PDB-6bq6:
Crystal structure of Medicago truncatula Thermospermine Synthase (MtTSPS) in complex with thermospermine

PDB-7xif:
Crystal structure of the aminopropyltransferase, SpeE from hyperthermophilic crenarchaeon, Pyrobaculum calidifontis in complex with 5'-methylthioadenosine (MTA) alone or together with spermidine or thermospermine

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