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- ChemComp-4JU: trans-4-methylcyclohexanamine -

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Basic information

EntryDatabase: PDB chemical components / ID: 4JU
NameName: trans-4-methylcyclohexanamine

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Chemical information

Composition
Formula: C7H15N / Number of atoms: 23 / Formula weight: 113.201 / Formal charge: 0
Others

4yuw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4JU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YUW
History
Create componentMar 24, 2015
Initial releaseSep 9, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / Nikkaji / 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 12.01NC1CCC(CC1)C
CACTVS 3.385C[CH]1CC[CH](N)CC1
OpenEye OEToolkits 1.9.2CC1CCC(CC1)N

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CC[C@@H](N)CC1
OpenEye OEToolkits 1.9.2CC1CCC(CC1)N

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InChI

InChI 1.03InChI=1S/C7H15N/c1-6-2-4-7(8)5-3-6/h6-7H,2-5,8H2,1H3/t6-,7-

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InChIKey

InChI 1.03KSMVBYPXNKCPAJ-LJGSYFOKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01trans-4-methylcyclohexanamine
OpenEye OEToolkits 1.9.24-methylcyclohexan-1-amine

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PDB entries

Showing all 1 items

PDB-4yuw:
Crystal structure of Trypanosoma cruzi spermidine synthase in complex with trans-4-methylcyclohexylamine

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