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- ChemComp-N4P: N,N-bis(3-aminopropyl)butane-1,4-diamine -

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Basic information

EntryDatabase: PDB chemical components / ID: N4P
NameName: N,N-bis(3-aminopropyl)butane-1,4-diamine / Synonyms: N4-aminopropylspermidine

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Chemical information

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

5b3e
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N4P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5B3E
History
Create componentFeb 26, 2016
Initial releaseAug 15, 2018
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

CACTVS 3.385NCCCCN(CCCN)CCCN
OpenEye OEToolkits 2.0.4C(CCN(CCCN)CCCN)CN

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SMILES CANONICAL

CACTVS 3.385NCCCCN(CCCN)CCCN
OpenEye OEToolkits 2.0.4C(CCN(CCCN)CCCN)CN

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InChI

InChI 1.03InChI=1S/C10H26N4/c11-5-1-2-8-14(9-3-6-12)10-4-7-13/h1-13H2

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InChIKey

InChI 1.03CAARYRKDWMNHCB-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-5xnc:
Crystal structure of the branched-chain polyamine synthase (BpsA) in complex with N4-aminopropylspermidine and 5-methylthioadenosine

PDB-6j27:
Crystal structure of the branched-chain polyamine synthase from Thermus thermophilus (Tth-BpsA) in complex with N4-aminopropylspermidine and 5'-methylthioadenosine

PDB-6j28:
Crystal structure of the branched-chain polyamine synthase C9 mutein from Thermus thermophilus (Tth-BpsA C9) in complex with N4-aminopropylspermidine and 5'-methylthioadenosine

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