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- ChemComp-JFQ: trans-N-(3-aminopropyl)cyclohexane-1,4-diamine -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: JFQ
NameName: trans-N-(3-aminopropyl)cyclohexane-1,4-diamine

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Chemical information

Composition
Formula: C9H21N3 / Number of atoms: 33 / Formula weight: 171.283 / Formal charge: 0
Others

3rie

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JFQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RIE
History
Create componentApr 15, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / 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 12.01N(CCCN)C1CCC(N)CC1
CACTVS 3.370NCCCN[CH]1CC[CH](N)CC1
OpenEye OEToolkits 1.7.0C1CC(CCC1N)NCCCN

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SMILES CANONICAL

CACTVS 3.370NCCCN[C@@H]1CC[C@@H](N)CC1
OpenEye OEToolkits 1.7.0C1CC(CCC1N)NCCCN

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InChI

InChI 1.03InChI=1S/C9H21N3/c10-6-1-7-12-9-4-2-8(11)3-5-9/h8-9,12H,1-7,10-11H2/t8-,9-

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InChIKey

InChI 1.03QIMPCSMJRMPRJC-KYZUINATSA-N

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SYSTEMATIC NAME

ACDLabs 12.01trans-N-(3-aminopropyl)cyclohexane-1,4-diamine
OpenEye OEToolkits 1.7.0N1-(3-azanylpropyl)cyclohexane-1,4-diamine

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PDB entries

Showing all 3 items

PDB-3rie:
The structure of Plasmodium falciparum spermidine synthase in complex with 5'-methylthioadenosine and N-(3-aminopropyl)-trans-cyclohexane-1,4-diamine

PDB-6hy1:
Plasmodium falciparum spermidine synthase in complex with 5'-methylthioadenosine and N,N'-Bis(3-aminopropyl)-1,4-cyclohexanediamine after catalysis in crystal

PDB-6i1n:
Plasmodium falciparum spermidine synthase in complex with N-(3-aminopropyl)-trans-cyclohexane-1,4-diamine

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