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- ChemComp-EU7: (1S)-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]ethan-1-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: EU7
NameName: (1S)-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]ethan-1-amine
Synonyms: S-RIMANTADINE

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Chemical information

Composition
Formula: C12H21N / Number of atoms: 34 / Formula weight: 179.302 / Formal charge: 0
Others

6boc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EU7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BOC
History
Create componentJan 31, 2018
Initial releaseSep 19, 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

ACDLabs 12.01CC(N)C12CC3CC(C1)CC(C2)C3
CACTVS 3.385C[CH](N)C12CC3CC(CC(C3)C1)C2
OpenEye OEToolkits 2.0.6CC(C12CC3CC(C1)CC(C3)C2)N

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SMILES CANONICAL

CACTVS 3.385C[C@H](N)C12CC3CC(CC(C3)C1)C2
OpenEye OEToolkits 2.0.6C[C@@H](C12CC3CC(C1)CC(C3)C2)N

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InChI

InChI 1.03InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3/t8-,9-,10+,11-,12-/m0/s1

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InChIKey

InChI 1.03UBCHPRBFMUDMNC-SVNGYHJRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S)-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]ethan-1-amine
OpenEye OEToolkits 2.0.6(1~{S})-1-(1-adamantyl)ethanamine

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PDB entries

Showing all 3 items

PDB-6bkl:
Influenza A M2 transmembrane domain bound to rimantadine

PDB-6boc:
Influenza A M2 transmembrane domain bound to rimantadine in the Inward(open) conformation

PDB-6us8:
Influenza A M2 proton channel wild type TM domain bound to S-rimantadine

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